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PUBCHEM-ZINC02043392

 MMsINC code: MMs02864034
Type: Ionized
Formula: C6H10N3O+
SMILES:   O=CC([NH3+])Cc1nc[nH]c1
InChI:   InChI=1/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.28572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.166 g/mol  logS: 0.12343  SlogP: -1.23843  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0640906  Sterimol/B1: 2.55199  Sterimol/B2: 2.7234  Sterimol/B3: 3.10843
  Sterimol/B4: 4.58795  Sterimol/L: 10.8155 
 
 Surface and Volume Properties
  Accessible surface: 324.66  Positive charged surface: 264.677  Negative charged surface: 59.9831  Volume: 137.125
  Hydrophobic surface: 161.288  Hydrophilic surface: 163.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02864033
PUBCHEM-ZINC02043392