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NCID-ZINC01845515

 MMsINC code: MMs02371133
Type: Neutral
Formula: C9H13N5O
SMILES:   O=C1NC(=Nc2n(cnc12)CC(C)C)N
InChI:   InChI=1/C9H13N5O/c1-5(2)3-14-4-11-6-7(14)12-9(10)13-8(6)15/h4-5H,3H2,1-2H3,(H3,10,12,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.16878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -1.83182  SlogP: 0.4951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846449  Sterimol/B1: 2.40126  Sterimol/B2: 3.71759  Sterimol/B3: 4.11244
  Sterimol/B4: 4.9786  Sterimol/L: 11.3117 
 
 Surface and Volume Properties
  Accessible surface: 402.784  Positive charged surface: 286  Negative charged surface: 116.784  Volume: 192.375
  Hydrophobic surface: 184.548  Hydrophilic surface: 218.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.