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PUBCHEM-ZINC03581455

 MMsINC code: MMs03017058
Type: Neutral
Formula: C10H13N5O2
SMILES:   O(CC(=O)C(C)C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -2.89845  SlogP: 0.539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431918  Sterimol/B1: 2.47786  Sterimol/B2: 4.08679  Sterimol/B3: 4.10488
  Sterimol/B4: 5.91797  Sterimol/L: 14.0545 
 
 Surface and Volume Properties
  Accessible surface: 463.372  Positive charged surface: 345.826  Negative charged surface: 117.546  Volume: 213.5
  Hydrophobic surface: 219.015  Hydrophilic surface: 244.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.