MMsINC Database Search


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MMsINC code: MMs00589337

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

[nH]1nc-2c(CCc3c-2cccc3)c1-c1ccncc1

InChI:

InChI=1/C16H13N3/c1-2-4-13-11(3-1)5-6-14-15(18-19-16(13)14)12-7-9-17-10-8-12/h1-4,7-10H,5-6H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1934 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -3.88549	SlogP: 3.23724	Reactive groups: 0

Topological Properties
Globularity: 0.0328528	Sterimol/B1: 2.79405	Sterimol/B2: 2.93432	Sterimol/B3: 3.80732
Sterimol/B4: 4.51509	Sterimol/L: 14.5699

Surface and Volume Properties
Accessible surface: 467.13	Positive charged surface: 312.122	Negative charged surface: 155.008	Volume: 244.375
Hydrophobic surface: 384.743	Hydrophilic surface: 82.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.