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PUBCHEM-ZINC01997621

 MMsINC code: MMs02840178
Type: Neutral
Formula: C10H15N3O2
SMILES:   O(C(=O)N(C)C)c1cccnc1CNC
InChI:   InChI=1/C10H15N3O2/c1-11-7-8-9(5-4-6-12-8)15-10(14)13(2)3/h4-6,11H,7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -0.10155  SlogP: 1.1278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148944  Sterimol/B1: 2.16121  Sterimol/B2: 3.20183  Sterimol/B3: 3.69816
  Sterimol/B4: 8.40063  Sterimol/L: 11.8977 
 
 Surface and Volume Properties
  Accessible surface: 440.478  Positive charged surface: 370.011  Negative charged surface: 70.4666  Volume: 209.25
  Hydrophobic surface: 375.02  Hydrophilic surface: 65.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02840179
PUBCHEM-ZINC01997621