MMsINC Database Search


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MMsINC code: MMs02237974

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1c2-c3c(n(c4c3cccc4)C)CCc2cnc1

InChI:

InChI=1/C15H13N3/c1-18-12-5-3-2-4-11(12)14-13(18)7-6-10-8-16-9-17-15(10)14/h2-5,8-9H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0339 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.23865	SlogP: 3.09304	Reactive groups: 0

Topological Properties
Globularity: 0.0303303	Sterimol/B1: 2.15298	Sterimol/B2: 2.67234	Sterimol/B3: 3.1609
Sterimol/B4: 7.74903	Sterimol/L: 12.5797

Surface and Volume Properties
Accessible surface: 439.574	Positive charged surface: 317.429	Negative charged surface: 116.585	Volume: 231.875
Hydrophobic surface: 372.624	Hydrophilic surface: 66.95

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.