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IFLAB-ZINC02712764

 MMsINC code: MMs01999676
Type: Neutral
Formula: C12H18N4O4
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)N1CCN(CC1)CCO
InChI:   InChI=1/C12H18N4O4/c17-6-5-15-1-3-16(4-2-15)11(19)8-9-7-10(18)14-12(20)13-9/h7,17H,1-6,8H2,(H2,13,14,18,20)

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Potential Energy
Epot(MMFF94)=34.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.3 g/mol  logS: -0.50454  SlogP: -1.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807649  Sterimol/B1: 2.32884  Sterimol/B2: 3.21094  Sterimol/B3: 4.52239
  Sterimol/B4: 4.62028  Sterimol/L: 15.6519 
 
 Surface and Volume Properties
  Accessible surface: 499.184  Positive charged surface: 369.705  Negative charged surface: 129.478  Volume: 252.375
  Hydrophobic surface: 268.694  Hydrophilic surface: 230.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01999677
IFLAB-ZINC02712764