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PUBCHEM-ZINC05594774

 MMsINC code: MMs03317933
Type: Ionized
Formula: C10H16N7O2+
SMILES:   OC1C([NH3+])C(CC1n1nnc2c1ncnc2N)CO
InChI:   InChI=1/C10H15N7O2/c11-6-4(2-18)1-5(8(6)19)17-10-7(15-16-17)9(12)13-3-14-10/h3-6,8,18-19H,1-2,11H2,(H2,12,13,14)/p+1/t4-,5-,6+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.285 g/mol  logS: -0.439  SlogP: -2.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091125  Sterimol/B1: 2.38612  Sterimol/B2: 2.70024  Sterimol/B3: 4.21429
  Sterimol/B4: 5.55804  Sterimol/L: 13.7631 
 
 Surface and Volume Properties
  Accessible surface: 459.555  Positive charged surface: 351.984  Negative charged surface: 107.57  Volume: 233.75
  Hydrophobic surface: 160.204  Hydrophilic surface: 299.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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MMs03317932
PUBCHEM-ZINC05594774