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ASINEX-ZINC04011783

 MMsINC code: MMs00296192
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1NC(=O)NC12CC(N(CC2C)C)C
InChI:   InChI=1/C10H17N3O2/c1-6-5-13(3)7(2)4-10(6)8(14)11-9(15)12-10/h6-7H,4-5H2,1-3H3,(H2,11,12,14,15)/t6-,7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -1.11973  SlogP: -0.0753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30443  Sterimol/B1: 2.49747  Sterimol/B2: 2.58128  Sterimol/B3: 4.71902
  Sterimol/B4: 6.21801  Sterimol/L: 10.8013 
 
 Surface and Volume Properties
  Accessible surface: 393.182  Positive charged surface: 284.151  Negative charged surface: 109.031  Volume: 202.875
  Hydrophobic surface: 218.933  Hydrophilic surface: 174.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00296193
ASINEX-ZINC04011783