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PUBCHEM-ZINC04235046

 MMsINC code: MMs03105412
Type: Ionized
Formula: C10H12N3O2+
SMILES:   O1N=C(C(CC[NH3+])C1=O)c1cccnc1
InChI:   InChI=1/C10H11N3O2/c11-4-3-8-9(13-15-10(8)14)7-2-1-5-12-6-7/h1-2,5-6,8H,3-4,11H2/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.225 g/mol  logS: -1.14078  SlogP: -0.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929532  Sterimol/B1: 2.33474  Sterimol/B2: 3.37784  Sterimol/B3: 3.66318
  Sterimol/B4: 5.24736  Sterimol/L: 11.9641 
 
 Surface and Volume Properties
  Accessible surface: 394.882  Positive charged surface: 271.623  Negative charged surface: 123.258  Volume: 193.75
  Hydrophobic surface: 227.074  Hydrophilic surface: 167.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03105410
PUBCHEM-ZINC04235046