MMsINC Database Search


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MMsINC code: MMs03088300

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1c2n(\N=C\c3ccc(cc3)C)ccc2ccc1

InChI:

InChI=1/C15H13N3/c1-12-4-6-13(7-5-12)11-17-18-10-8-14-3-2-9-16-15(14)18/h2-11H,1H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8793 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -4.50133	SlogP: 3.22692	Reactive groups: 0

Topological Properties
Globularity: 0.00305358	Sterimol/B1: 2.11293	Sterimol/B2: 2.51236	Sterimol/B3: 3.90294
Sterimol/B4: 5.13332	Sterimol/L: 15.9217

Surface and Volume Properties
Accessible surface: 486.577	Positive charged surface: 288.051	Negative charged surface: 192.686	Volume: 239.75
Hydrophobic surface: 432.001	Hydrophilic surface: 54.576

Pharmacophoric Properties
Hydrogen bond donors: 0	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.