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PUBCHEM-ZINC00330569

 MMsINC code: MMs02656509
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1N(C)C(=O)NC(NC)=C1NC(OCC)=O
InChI:   InChI=1/C9H14N4O4/c1-4-17-9(16)11-5-6(10-2)12-8(15)13(3)7(5)14/h10H,4H2,1-3H3,(H,11,16)(H,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.12561 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: 0.0416596  Sterimol/B1: 2.71506  Sterimol/B2: 3.06371  Sterimol/B3: 5.14855
  Sterimol/B4: 5.74193  Sterimol/L: 13.7552 
 
 Surface and Volume Properties
  Accessible surface: 459.721  Positive charged surface: 355.734  Negative charged surface: 103.988  Volume: 214
  Hydrophobic surface: 267.951  Hydrophilic surface: 191.77
 
 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.