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CHEMBLOCK-ZINC02193619

 MMsINC code: MMs00530444
Type: Neutral
Formula: C9H16N4O2
SMILES:   O=C1N(C2NC(=O)NC2N1C)CCCC
InChI:   InChI=1/C9H16N4O2/c1-3-4-5-13-7-6(10-8(14)11-7)12(2)9(13)15/h6-7H,3-5H2,1-2H3,(H2,10,11,14)/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.253 g/mol  logS: -0.50948  SlogP: 0.1189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102237  Sterimol/B1: 2.22139  Sterimol/B2: 4.16918  Sterimol/B3: 4.47108
  Sterimol/B4: 5.25156  Sterimol/L: 12.4166 
 
 Surface and Volume Properties
  Accessible surface: 422.178  Positive charged surface: 320.465  Negative charged surface: 101.714  Volume: 200.625
  Hydrophobic surface: 254.97  Hydrophilic surface: 167.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.