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PUBCHEM-ZINC05594682

 MMsINC code: MMs03317847
Type: Ionized
Formula: C11H17N6O2+
SMILES:   OC1C([NH3+])C(CC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C11H16N6O2/c12-7-5(2-18)1-6(9(7)19)17-4-16-8-10(13)14-3-15-11(8)17/h3-7,9,18-19H,1-2,12H2,(H2,13,14,15)/p+1/t5-,6+,7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.297 g/mol  logS: -1.08692  SlogP: -1.9713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140274  Sterimol/B1: 2.5418  Sterimol/B2: 4.08473  Sterimol/B3: 4.21185
  Sterimol/B4: 5.94069  Sterimol/L: 14.0087 
 
 Surface and Volume Properties
  Accessible surface: 469.447  Positive charged surface: 380.749  Negative charged surface: 88.6979  Volume: 237.625
  Hydrophobic surface: 177.487  Hydrophilic surface: 291.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03317846
PUBCHEM-ZINC05594682