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NCID-ZINC01572069

 MMsINC code: MMs02231939
Type: Neutral
Formula: C12H19N3O3
SMILES:   O=C1NC(=O)NC12CC1N(C(C2)CCC1)CCO
InChI:   InChI=1/C12H19N3O3/c16-5-4-15-8-2-1-3-9(15)7-12(6-8)10(17)13-11(18)14-12/h8-9,16H,1-7H2,(H2,13,14,17,18)/t8-,9+,12-

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Potential Energy
Epot(MMFF94)=44.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.302 g/mol  logS: -1.14236  SlogP: -0.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247291  Sterimol/B1: 2.48776  Sterimol/B2: 3.64145  Sterimol/B3: 3.81349
  Sterimol/B4: 6.48498  Sterimol/L: 12.6977 
 
 Surface and Volume Properties
  Accessible surface: 427.007  Positive charged surface: 321.402  Negative charged surface: 105.605  Volume: 229.375
  Hydrophobic surface: 249.802  Hydrophilic surface: 177.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02231940
NCID-ZINC01572069