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CHEMDIV-ZINC00077249

 MMsINC code: MMs00830988
Type: Neutral
Formula: C10H16N4O4
SMILES:   O=C1N(C2N(CCCC(O)=O)C(=O)NC2N1C)C
InChI:   InChI=1/C10H16N4O4/c1-12-7-8(13(2)10(12)18)14(9(17)11-7)5-3-4-6(15)16/h7-8H,3-5H2,1-2H3,(H,11,17)(H,15,16)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=-15.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.262 g/mol  logS: 0.56118  SlogP: -0.4742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753963  Sterimol/B1: 3.07814  Sterimol/B2: 3.43862  Sterimol/B3: 3.6178
  Sterimol/B4: 5.25937  Sterimol/L: 14.858 
 
 Surface and Volume Properties
  Accessible surface: 460.449  Positive charged surface: 345.169  Negative charged surface: 115.28  Volume: 229.5
  Hydrophobic surface: 250.608  Hydrophilic surface: 209.841
 
 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


MMs00830989
CHEMDIV-ZINC00077249