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NCID-ZINC01697310

 MMsINC code: MMs02327915
Type: Neutral
Formula: C10H14N6O3
SMILES:   O=C1N(C)C(=O)N(C=2N\C(=N/NC(=O)C)\N(C1=2)C)C
InChI:   InChI=1/C10H14N6O3/c1-5(17)12-13-9-11-7-6(14(9)2)8(18)16(4)10(19)15(7)3/h1-4H3,(H,11,13)(H,12,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.261 g/mol  logS: -1.06464  SlogP: -1.3786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164064  Sterimol/B1: 2.51517  Sterimol/B2: 2.51695  Sterimol/B3: 4.31037
  Sterimol/B4: 5.6744  Sterimol/L: 15.0787 
 
 Surface and Volume Properties
  Accessible surface: 476.611  Positive charged surface: 367.041  Negative charged surface: 109.571  Volume: 235
  Hydrophobic surface: 311.727  Hydrophilic surface: 164.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.