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PUBCHEM-ZINC02023525

 MMsINC code: MMs02857320
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1NC(=O)NC(NC)=C1N(C(OCC)=O)C
InChI:   InChI=1/C9H14N4O4/c1-4-17-9(16)13(3)5-6(10-2)11-8(15)12-7(5)14/h4H2,1-3H3,(H3,10,11,12,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.22076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: -1.07091  SlogP: -0.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114384  Sterimol/B1: 3.03295  Sterimol/B2: 4.18137  Sterimol/B3: 4.9262
  Sterimol/B4: 4.96309  Sterimol/L: 13.6848 
 
 Surface and Volume Properties
  Accessible surface: 451.698  Positive charged surface: 340.9  Negative charged surface: 110.798  Volume: 213.5
  Hydrophobic surface: 252.93  Hydrophilic surface: 198.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.