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CHEMBRIDGE-ZINC04535004

 MMsINC code: MMs00770809
Type: Neutral
Formula: C10H17N3O2
SMILES:   O=C1N(C)C(=O)CC1N1CCN(CC1)C
InChI:   InChI=1/C10H17N3O2/c1-11-3-5-13(6-4-11)8-7-9(14)12(2)10(8)15/h8H,3-7H2,1-2H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.265 g/mol  logS: -0.01981  SlogP: -1.0089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187334  Sterimol/B1: 2.62623  Sterimol/B2: 3.51583  Sterimol/B3: 3.97088
  Sterimol/B4: 4.79121  Sterimol/L: 11.9819 
 
 Surface and Volume Properties
  Accessible surface: 408.847  Positive charged surface: 340.171  Negative charged surface: 68.6761  Volume: 205.75
  Hydrophobic surface: 332.235  Hydrophilic surface: 76.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00770810
CHEMBRIDGE-ZINC04535004