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IBS-ZINC04728716

 MMsINC code: MMs01889592
Type: Neutral
Formula: C7H14N6O3
SMILES:   O=C1N(C)C(NC(=O)N)C(NC(=O)N)N1C
InChI:   InChI=1/C7H14N6O3/c1-12-3(10-5(8)14)4(11-6(9)15)13(2)7(12)16/h3-4H,1-2H3,(H3,8,10,14)(H3,9,11,15)/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-65.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.228 g/mol  logS: 0.45779  SlogP: -2.0276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191569  Sterimol/B1: 2.22382  Sterimol/B2: 3.1701  Sterimol/B3: 4.25065
  Sterimol/B4: 6.02675  Sterimol/L: 10.8367 
 
 Surface and Volume Properties
  Accessible surface: 430.138  Positive charged surface: 330.06  Negative charged surface: 100.079  Volume: 198.5
  Hydrophobic surface: 153.046  Hydrophilic surface: 277.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.