MMsINC Database Search


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MMsINC code: MMs00228297

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c2cc(N)ccc2n(c1)CCc1ccccc1

InChI:

InChI=1/C15H15N3/c16-13-6-7-15-14(10-13)17-11-18(15)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.245 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.24884	SlogP: 3.12757	Reactive groups: 0

Topological Properties
Globularity: 0.0207436	Sterimol/B1: 2.72781	Sterimol/B2: 2.86447	Sterimol/B3: 3.45154
Sterimol/B4: 5.71707	Sterimol/L: 15.5475

Surface and Volume Properties
Accessible surface: 474.941	Positive charged surface: 296.15	Negative charged surface: 178.791	Volume: 242.25
Hydrophobic surface: 385.772	Hydrophilic surface: 89.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.