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NCID-ZINC01653129

 MMsINC code: MMs02292218
Type: Ionized
Formula: C10H14N3O2+
SMILES:   O(C(=O)c1ccc(NC(=[NH2+])N)cc1)CC
InChI:   InChI=1/C10H13N3O2/c1-2-15-9(14)7-3-5-8(6-4-7)13-10(11)12/h3-6H,2H2,1H3,(H4,11,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -2.41949  SlogP: -0.651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223339  Sterimol/B1: 2.56162  Sterimol/B2: 2.68918  Sterimol/B3: 3.177
  Sterimol/B4: 5.00378  Sterimol/L: 14.9156 
 
 Surface and Volume Properties
  Accessible surface: 445.43  Positive charged surface: 317.545  Negative charged surface: 127.885  Volume: 203.375
  Hydrophobic surface: 231.577  Hydrophilic surface: 213.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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:


MMs02292217
NCID-ZINC01653129