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PUBCHEM-ZINC05117728

 MMsINC code: MMs03205294
Type: Ionized
Formula: C9H15N6O2+
SMILES:   O=C1N=C(Nc2ncn(c12)CC[NH2+]CCO)N
InChI:   InChI=1/C9H14N6O2/c10-9-13-7-6(8(17)14-9)15(5-12-7)3-1-11-2-4-16/h5,11,16H,1-4H2,(H3,10,13,14,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.1974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.259 g/mol  logS: -0.64108  SlogP: -2.4144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504898  Sterimol/B1: 2.44467  Sterimol/B2: 3.08118  Sterimol/B3: 3.31601
  Sterimol/B4: 6.53739  Sterimol/L: 14.3435 
 
 Surface and Volume Properties
  Accessible surface: 452.291  Positive charged surface: 362.933  Negative charged surface: 89.3577  Volume: 215.625
  Hydrophobic surface: 183.291  Hydrophilic surface: 269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs03205293
PUBCHEM-ZINC05117728