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PUBCHEM-ZINC01760183

 MMsINC code: MMs02820133
Type: Ionized
Formula: C9H14N3O3+
SMILES:   O(C(=O)C(NC(=O)C)Cc1[nH+]c[nH]c1)C
InChI:   InChI=1/C9H13N3O3/c1-6(13)12-8(9(14)15-2)3-7-4-10-5-11-7/h4-5,8H,3H2,1-2H3,(H,10,11)(H,12,13)/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.229 g/mol  logS: -0.74076  SlogP: -0.95103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113355  Sterimol/B1: 2.23538  Sterimol/B2: 2.65599  Sterimol/B3: 3.49865
  Sterimol/B4: 7.64713  Sterimol/L: 12.1733 
 
 Surface and Volume Properties
  Accessible surface: 432.896  Positive charged surface: 356.778  Negative charged surface: 76.1183  Volume: 202.75
  Hydrophobic surface: 254.204  Hydrophilic surface: 178.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02820132
PUBCHEM-ZINC01760183