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ASINEX-ZINC04023497

 MMsINC code: MMs00297122
Type: Neutral
Formula: C12H17N5O4
SMILES:   O1C(CO)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(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.063 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: 0.0813149  Sterimol/B1: 3.3053  Sterimol/B2: 3.75505  Sterimol/B3: 4.47323
  Sterimol/B4: 5.01525  Sterimol/L: 15.1527 
 
 Surface and Volume Properties
  Accessible surface: 508.384  Positive charged surface: 439.165  Negative charged surface: 69.219  Volume: 263.375
  Hydrophobic surface: 305.816  Hydrophilic surface: 202.568
 
 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


MMs00297123
ASINEX-ZINC04023497