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NCID-ZINC05732360

 MMsINC code: MMs02491457
Type: Neutral
Formula: C11H18N7O3P
SMILES:   P1(OC(=NC1CC(C)C)N(N=O)C)(=O)NNc1ncccn1
InChI:   InChI=1/C11H18N7O3P/c1-8(2)7-9-14-11(18(3)17-19)21-22(9,20)16-15-10-12-5-4-6-13-10/h4-6,8-9H,7H2,1-3H3,(H,16,20)(H,12,13,15)/t9-,22+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.285 g/mol  logS: -2.58636  SlogP: 0.8876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187278  Sterimol/B1: 2.48889  Sterimol/B2: 2.58903  Sterimol/B3: 5.88043
  Sterimol/B4: 10.2053  Sterimol/L: 13.0608 
 
 Surface and Volume Properties
  Accessible surface: 553.734  Positive charged surface: 360.713  Negative charged surface: 193.021  Volume: 284
  Hydrophobic surface: 408.662  Hydrophilic surface: 145.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.