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ACROSORGANICS-ZINC03861807

 MMsINC code: MMs00016134
Type: Neutral
Formula: C10H14N4O2
SMILES:   O=C1N(C)C(=O)N(c2nc[nH]c12)CC(C)C
InChI:   InChI=1/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.7285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.248 g/mol  logS: -1.52507  SlogP: 1.0777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983027  Sterimol/B1: 2.37874  Sterimol/B2: 3.46605  Sterimol/B3: 4.05039
  Sterimol/B4: 7.00687  Sterimol/L: 11.4025 
 
 Surface and Volume Properties
  Accessible surface: 410.483  Positive charged surface: 314.368  Negative charged surface: 96.1149  Volume: 204.625
  Hydrophobic surface: 263.433  Hydrophilic surface: 147.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.