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NCID-ZINC01654992

 MMsINC code: MMs02293624
Type: Neutral
Formula: C10H14N4O3
SMILES:   OC1CNC(=NC1)CN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H14N4O3/c1-6-4-14(10(17)13-9(6)16)5-8-11-2-7(15)3-12-8/h4,7,15H,2-3,5H2,1H3,(H,11,12)(H,13,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.247 g/mol  logS: -0.53765  SlogP: -1.1954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174411  Sterimol/B1: 2.21815  Sterimol/B2: 2.27232  Sterimol/B3: 4.9859
  Sterimol/B4: 5.47051  Sterimol/L: 12.4225 
 
 Surface and Volume Properties
  Accessible surface: 440.858  Positive charged surface: 323.302  Negative charged surface: 117.557  Volume: 211.625
  Hydrophobic surface: 235.668  Hydrophilic surface: 205.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.