MMsINC Database Search


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MMsINC code: MMs00019752

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1

InChI:

InChI=1/C19H15N3/c20-13-6-8-15-16-9-7-14(21)11-18(16)22-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,20-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.04 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -5.68824	SlogP: 4.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0290315	Sterimol/B1: 2.86736	Sterimol/B2: 2.88961	Sterimol/B3: 2.92823
Sterimol/B4: 8.65238	Sterimol/L: 14.2907

Surface and Volume Properties
Accessible surface: 523.881	Positive charged surface: 301.053	Negative charged surface: 203.604	Volume: 281.25
Hydrophobic surface: 383.669	Hydrophilic surface: 140.212

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.