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PUBCHEM-ZINC06584819

 MMsINC code: MMs03809540
Type: Ionized
Formula: C9H15N4O3+
SMILES:   O1CC([NH3+])(CC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C9H14N4O3/c10-6-1-2-13(8(15)12-6)7-3-9(11,4-14)5-16-7/h1-2,7,14H,3-5,11H2,(H2,10,12,15)/p+1/t7-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.91246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.244 g/mol  logS: -0.34623  SlogP: -1.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760089  Sterimol/B1: 3.01375  Sterimol/B2: 3.04121  Sterimol/B3: 3.75282
  Sterimol/B4: 4.37874  Sterimol/L: 13.8054 
 
 Surface and Volume Properties
  Accessible surface: 412.479  Positive charged surface: 309.239  Negative charged surface: 103.24  Volume: 203
  Hydrophobic surface: 197.782  Hydrophilic surface: 214.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03809539
PUBCHEM-ZINC06584819