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NCID-ZINC05833956

 MMsINC code: MMs02504241
Type: Neutral
Formula: C12H18N5O7P
SMILES:   P(OCC1OC(n2c3N=C(NC(=O)c3nc2)NCC)CC1O)(O)(O)=O
InChI:   InChI=1/C12H18N5O7P/c1-2-13-12-15-10-9(11(19)16-12)14-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,2-4H2,1H3,(H2,20,21,22)(H2,13,15,16,19)/t6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.4711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.278 g/mol  logS: -1.07877  SlogP: -1.9935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957429  Sterimol/B1: 2.53316  Sterimol/B2: 3.37993  Sterimol/B3: 5.64094
  Sterimol/B4: 8.21712  Sterimol/L: 16.9893 
 
 Surface and Volume Properties
  Accessible surface: 604.828  Positive charged surface: 399.7  Negative charged surface: 205.128  Volume: 302.625
  Hydrophobic surface: 241.421  Hydrophilic surface: 363.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02504242
NCID-ZINC05833956