MMsINC Database Search


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MMsINC code: MMs03212695

Type: Neutral
Formula: C₁₅H₁₅N₃

SMILES:

n1c2cc(NC)ccc2cc2c1cc(NC)cc2

InChI:

InChI=1/C15H15N3/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12/h3-9,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8987 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.41302	SlogP: 3.4714	Reactive groups: 0

Topological Properties
Globularity: 0.00574082	Sterimol/B1: 2.37492	Sterimol/B2: 2.37629	Sterimol/B3: 3.29009
Sterimol/B4: 4.73009	Sterimol/L: 16.7015

Surface and Volume Properties
Accessible surface: 472.765	Positive charged surface: 334.24	Negative charged surface: 127.453	Volume: 244.875
Hydrophobic surface: 400.168	Hydrophilic surface: 72.597

Pharmacophoric Properties
Hydrogen bond donors: 2	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.