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NCID-ZINC01857387

 MMsINC code: MMs02372502
Type: Neutral
Formula: C10H18N4O5
SMILES:   O=C(N)CCC([N+](=O)[O-])(CCC(=O)N)CCC(=O)N
InChI:   InChI=1/C10H18N4O5/c11-7(15)1-4-10(14(18)19,5-2-8(12)16)6-3-9(13)17/h1-6H2,(H2,11,15)(H2,12,16)(H2,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.277 g/mol  logS: -1.438  SlogP: -1.2016  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148502  Sterimol/B1: 3.8121  Sterimol/B2: 3.99671  Sterimol/B3: 4.00834
  Sterimol/B4: 7.1419  Sterimol/L: 14.098 
 
 Surface and Volume Properties
  Accessible surface: 484.228  Positive charged surface: 294.966  Negative charged surface: 189.262  Volume: 237.25
  Hydrophobic surface: 99.1745  Hydrophilic surface: 385.0535
 
 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.