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CHEMDIV-ZINC00109096

 MMsINC code: MMs00833208
Type: Neutral
Formula: C14H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N(CC)CC)c2nc1
InChI:   InChI=1/C14H21N5O4/c1-3-18(4-2)12-9-13(16-6-15-12)19(7-17-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,3-5H2,1-2H3/t8-,10-,11+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.353 g/mol  logS: -1.82363  SlogP: -0.6205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106436  Sterimol/B1: 2.99712  Sterimol/B2: 3.02144  Sterimol/B3: 5.17842
  Sterimol/B4: 6.57526  Sterimol/L: 14.8884 
 
 Surface and Volume Properties
  Accessible surface: 563.631  Positive charged surface: 434.586  Negative charged surface: 129.045  Volume: 295.875
  Hydrophobic surface: 295.628  Hydrophilic surface: 268.003
 
 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


MMs00833209
CHEMDIV-ZINC00109096