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NCID-ZINC01696318

 MMsINC code: MMs02327096
Type: Neutral
Formula: C11H18N6O2
SMILES:   O=C1NC(=O)N(c2nnn(c12)CCN(C)C)CCC
InChI:   InChI=1/C11H18N6O2/c1-4-5-16-9-8(10(18)12-11(16)19)17(14-13-9)7-6-15(2)3/h4-7H2,1-3H3,(H,12,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.2736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.305 g/mol  logS: -0.57327  SlogP: 0.1859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077983  Sterimol/B1: 2.23201  Sterimol/B2: 3.10984  Sterimol/B3: 3.95267
  Sterimol/B4: 6.38376  Sterimol/L: 15.2953 
 
 Surface and Volume Properties
  Accessible surface: 496.903  Positive charged surface: 364.475  Negative charged surface: 132.429  Volume: 250.25
  Hydrophobic surface: 310.071  Hydrophilic surface: 186.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02327097
NCID-ZINC01696318