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IBS-ZINC04813261

 MMsINC code: MMs01897176
Type: Neutral
Formula: C9H14N4O3
SMILES:   O=C1NC(=O)NC(=O)C1=CNCCN(C)C
InChI:   InChI=1/C9H14N4O3/c1-13(2)4-3-10-5-6-7(14)11-9(16)12-8(6)15/h5,10H,3-4H2,1-2H3,(H2,11,12,14,15,16)

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Potential Energy
Epot(MMFF94)=1.94248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -0.47478  SlogP: -1.6125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254263  Sterimol/B1: 2.56063  Sterimol/B2: 2.68191  Sterimol/B3: 3.40922
  Sterimol/B4: 5.26847  Sterimol/L: 14.9384 
 
 Surface and Volume Properties
  Accessible surface: 436.41  Positive charged surface: 320.256  Negative charged surface: 116.155  Volume: 204.5
  Hydrophobic surface: 227.989  Hydrophilic surface: 208.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01897177
IBS-ZINC04813261