MMsINC Database Search


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MMsINC code: MMs01295416

Type: Tautomer
Formula: C₂₀H₁₅N₃

SMILES:

n1c2n(cc1-c1ccccc1)-c1c(CC2)ccc2c1nccc2

InChI:

InChI=1/C20H15N3/c1-2-5-14(6-3-1)17-13-23-18(22-17)11-10-16-9-8-15-7-4-12-21-19(15)20(16)23/h1-9,12-13H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5749 kcal/mol

Physical Properties
Molecular Weight: 297.361 g/mol	logS: -4.74141	SlogP: 4.18604	Reactive groups: 0

Topological Properties
Globularity: 0.0128062	Sterimol/B1: 2.82256	Sterimol/B2: 3.07465	Sterimol/B3: 4.94808
Sterimol/B4: 6.41009	Sterimol/L: 15.3692

Surface and Volume Properties
Accessible surface: 530.925	Positive charged surface: 325.236	Negative charged surface: 200.397	Volume: 292.625
Hydrophobic surface: 497.151	Hydrophilic surface: 33.774

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

search links for this molecule:

Parent related molecule:

MMs01295415
ENAMINE-ZINC03174787