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NCID-ZINC01679330

 MMsINC code: MMs02313907
Type: Neutral
Formula: C9H15N3O4
SMILES:   O=C1N(C)C(=O)NC=C1N(CCO)CCO
InChI:   InChI=1/C9H15N3O4/c1-11-8(15)7(6-10-9(11)16)12(2-4-13)3-5-14/h6,13-14H,2-5H2,1H3,(H,10,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.236 g/mol  logS: 0.13458  SlogP: -1.704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265914  Sterimol/B1: 2.56642  Sterimol/B2: 4.03722  Sterimol/B3: 4.61535
  Sterimol/B4: 4.94754  Sterimol/L: 10.9095 
 
 Surface and Volume Properties
  Accessible surface: 426.877  Positive charged surface: 345.204  Negative charged surface: 81.6724  Volume: 211
  Hydrophobic surface: 232.586  Hydrophilic surface: 194.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.