MMsINC Database Search


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MMsINC code: MMs02103295

Type: Neutral
Formula: C₁₂H₁₅N₃O

SMILES:

O=C(Nc1c2c([nH]nc2)ccc1)C(C)(C)C

InChI:

InChI=1/C12H15N3O/c1-12(2,3)11(16)14-9-5-4-6-10-8(9)7-13-15-10/h4-7H,1-3H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.107 kcal/mol

Physical Properties
Molecular Weight: 217.272 g/mol	logS: -2.48236	SlogP: 2.5475	Reactive groups: 0

Topological Properties
Globularity: 0.0755618	Sterimol/B1: 2.741	Sterimol/B2: 3.59744	Sterimol/B3: 4.06036
Sterimol/B4: 5.37245	Sterimol/L: 12.7495

Surface and Volume Properties
Accessible surface: 431.121	Positive charged surface: 271.63	Negative charged surface: 153.874	Volume: 217.375
Hydrophobic surface: 296.638	Hydrophilic surface: 134.483

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.