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NCID-ZINC01702478

 MMsINC code: MMs02331812
Type: Neutral
Formula: C12H21N5O2
SMILES:   O=C1NC(=O)NC=C1N=NN(CCCC)CCCC
InChI:   InChI=1/C12H21N5O2/c1-3-5-7-17(8-6-4-2)16-15-10-9-13-12(19)14-11(10)18/h9H,3-8H2,1-2H3,(H2,13,14,18,19)/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.29051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.333 g/mol  logS: -2.37929  SlogP: 1.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956089  Sterimol/B1: 2.30499  Sterimol/B2: 2.36085  Sterimol/B3: 4.71331
  Sterimol/B4: 8.9679  Sterimol/L: 14.9328 
 
 Surface and Volume Properties
  Accessible surface: 544.411  Positive charged surface: 381.162  Negative charged surface: 163.249  Volume: 266.375
  Hydrophobic surface: 336.911  Hydrophilic surface: 207.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.