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NCID-ZINC01591018

 MMsINC code: MMs02245810
Type: Neutral
Formula: C8H11N5O3
SMILES:   OC(Cn1c2ncnc(NO)c2nc1)CO
InChI:   InChI=1/C8H11N5O3/c14-2-5(15)1-13-4-11-6-7(12-16)9-3-10-8(6)13/h3-5,14-16H,1-2H2,(H,9,10,12)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.208 g/mol  logS: -0.7964  SlogP: -0.753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524486  Sterimol/B1: 2.56275  Sterimol/B2: 2.77367  Sterimol/B3: 3.3152
  Sterimol/B4: 6.48242  Sterimol/L: 14.2738 
 
 Surface and Volume Properties
  Accessible surface: 418.859  Positive charged surface: 319.356  Negative charged surface: 99.5031  Volume: 193
  Hydrophobic surface: 154.606  Hydrophilic surface: 264.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.