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NCID-ZINC04991147

 MMsINC code: MMs02425016
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1CC(O)C(O)C(O)C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(18)3-21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.16921  SlogP: -1.4007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516668  Sterimol/B1: 2.92741  Sterimol/B2: 3.55769  Sterimol/B3: 4.08624
  Sterimol/B4: 4.48783  Sterimol/L: 15.5243 
 
 Surface and Volume Properties
  Accessible surface: 499.248  Positive charged surface: 436.947  Negative charged surface: 62.3011  Volume: 259.875
  Hydrophobic surface: 305.756  Hydrophilic surface: 193.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02425017
NCID-ZINC04991147