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IBS-ZINC02426113

 MMsINC code: MMs01860158
Type: Ionized
Formula: C12H19N4O3-
SMILES:   O=C([O-])C(NC(=O)NCCCn1ccnc1)C(C)C
InChI:   InChI=1/C12H20N4O3/c1-9(2)10(11(17)18)15-12(19)14-4-3-6-16-7-5-13-8-16/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)(H2,14,15,19)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.07077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -1.08571  SlogP: -0.3867  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0490835  Sterimol/B1: 3.10664  Sterimol/B2: 3.64415  Sterimol/B3: 3.78922
  Sterimol/B4: 4.86286  Sterimol/L: 16.7243 
 
 Surface and Volume Properties
  Accessible surface: 527.129  Positive charged surface: 365.775  Negative charged surface: 161.354  Volume: 259
  Hydrophobic surface: 322.5  Hydrophilic surface: 204.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01860157
IBS-ZINC02426113