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NCID-ZINC01707553

 MMsINC code: MMs02335741
Type: Neutral
Formula: C9H15N5O2
SMILES:   O=C1NC(=O)NC=C1N=NN(CCCC)C
InChI:   InChI=1/C9H15N5O2/c1-3-4-5-14(2)13-12-7-6-10-9(16)11-8(7)15/h6H,3-5H2,1-2H3,(H2,10,11,15,16)/b13-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.57911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.252 g/mol  logS: -1.33509  SlogP: 0.7663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494668  Sterimol/B1: 2.15916  Sterimol/B2: 2.69303  Sterimol/B3: 4.01357
  Sterimol/B4: 5.82221  Sterimol/L: 15.0778 
 
 Surface and Volume Properties
  Accessible surface: 468.636  Positive charged surface: 328.427  Negative charged surface: 140.209  Volume: 213.625
  Hydrophobic surface: 282.204  Hydrophilic surface: 186.432
 
 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.