MMsINC Database Search


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MMsINC code: MMs00109035

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(NC1CC1)\C(=C\c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C15H13N3O/c16-8-10(15(19)18-12-5-6-12)7-11-9-17-14-4-2-1-3-13(11)14/h1-4,7,9,12,17H,5-6H2,(H,18,19)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7779 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.26607	SlogP: 2.35348	Reactive groups: 0

Topological Properties
Globularity: 0.0175845	Sterimol/B1: 2.47759	Sterimol/B2: 2.72396	Sterimol/B3: 3.02725
Sterimol/B4: 6.30043	Sterimol/L: 16.1603

Surface and Volume Properties
Accessible surface: 489.535	Positive charged surface: 261.805	Negative charged surface: 223.154	Volume: 247.625
Hydrophobic surface: 306.301	Hydrophilic surface: 183.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.