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ASINEX-ZINC02036147

 MMsINC code: MMs00261060
Type: Ionized
Formula: C7H12N3O2-
SMILES:   O=C([O-])C(NC=1NCCN=1)CC
InChI:   InChI=1/C7H13N3O2/c1-2-5(6(11)12)10-7-8-3-4-9-7/h5H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.82026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.192 g/mol  logS: -0.63321  SlogP: -1.9363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1227  Sterimol/B1: 2.22575  Sterimol/B2: 2.54903  Sterimol/B3: 3.47534
  Sterimol/B4: 6.38093  Sterimol/L: 10.7044 
 
 Surface and Volume Properties
  Accessible surface: 362.193  Positive charged surface: 263.175  Negative charged surface: 99.0178  Volume: 161
  Hydrophobic surface: 194.044  Hydrophilic surface: 168.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00261059
ASINEX-ZINC02036147