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ASINEX-ZINC04712832

 MMsINC code: MMs00362275
Type: Ionized
Formula: C9H13N4O3-
SMILES:   O=C(NN(C)C)CC(n1ccnc1)C(=O)[O-]
InChI:   InChI=1/C9H14N4O3/c1-12(2)11-8(14)5-7(9(15)16)13-4-3-10-6-13/h3-4,6-7H,5H2,1-2H3,(H,11,14)(H,15,16)/p-1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.228 g/mol  logS: 0.03324  SlogP: -1.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112886  Sterimol/B1: 2.24527  Sterimol/B2: 3.74407  Sterimol/B3: 4.18255
  Sterimol/B4: 4.84256  Sterimol/L: 13.7811 
 
 Surface and Volume Properties
  Accessible surface: 431.71  Positive charged surface: 301.722  Negative charged surface: 129.988  Volume: 205.75
  Hydrophobic surface: 291.509  Hydrophilic surface: 140.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00362274
ASINEX-ZINC04712832