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PUBCHEM-ZINC05793232

 MMsINC code: MMs03388445
Type: Neutral
Formula: C10H13N5O
SMILES:   O=C(n1c(nnc1-n1nc(cc1C)C)C)C
InChI:   InChI=1/C10H13N5O/c1-6-5-7(2)15(13-6)10-12-11-8(3)14(10)9(4)16/h5H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -1.64678  SlogP: 1.04916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587372  Sterimol/B1: 2.57448  Sterimol/B2: 2.99461  Sterimol/B3: 3.43267
  Sterimol/B4: 6.76109  Sterimol/L: 12.1842 
 
 Surface and Volume Properties
  Accessible surface: 437.622  Positive charged surface: 256.57  Negative charged surface: 181.052  Volume: 208.5
  Hydrophobic surface: 360.309  Hydrophilic surface: 77.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.