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NCID-ZINC05743125

 MMsINC code: MMs02493894
Type: Neutral
Formula: C10H12N4O3
SMILES:   O1C(n2c3ncncc3nc2)C(O)CC1CO
InChI:   InChI=1/C10H12N4O3/c15-3-6-1-8(16)10(17-6)14-5-13-7-2-11-4-12-9(7)14/h2,4-6,8,10,15-16H,1,3H2/t6-,8+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.231 g/mol  logS: -1.33485  SlogP: -0.4375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773634  Sterimol/B1: 2.83455  Sterimol/B2: 2.89801  Sterimol/B3: 3.23036
  Sterimol/B4: 5.52108  Sterimol/L: 13.0223 
 
 Surface and Volume Properties
  Accessible surface: 430.816  Positive charged surface: 343.667  Negative charged surface: 87.1488  Volume: 208
  Hydrophobic surface: 239.17  Hydrophilic surface: 191.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules: no related molecules available.