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ASINEX-ZINC04453995

 MMsINC code: MMs00337961
Type: Neutral
Formula: C10H11N3O4
SMILES:   OC(C(O)C(O)=O)c1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C10H11N3O4/c11-4-1-2-5-6(3-4)13-9(12-5)7(14)8(15)10(16)17/h1-3,7-8,14-15H,11H2,(H,12,13)(H,16,17)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=50.4582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -0.9216  SlogP: -0.2805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363715  Sterimol/B1: 2.99452  Sterimol/B2: 3.32463  Sterimol/B3: 3.61998
  Sterimol/B4: 4.58382  Sterimol/L: 14.373 
 
 Surface and Volume Properties
  Accessible surface: 428.604  Positive charged surface: 267.679  Negative charged surface: 160.925  Volume: 201
  Hydrophobic surface: 167.621  Hydrophilic surface: 260.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00337962
ASINEX-ZINC04453995