MMsINC Database Search


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MMsINC code: MMs00572055

Type: Neutral
Formula: C₁₆H₁₃N₅

SMILES:

n1ccc(cc1)CNc1n(ncc1C#N)-c1ccccc1

InChI:

InChI=1/C16H13N5/c17-10-14-12-20-21(15-4-2-1-3-5-15)16(14)19-11-13-6-8-18-9-7-13/h1-9,12,19H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.823 kcal/mol

Physical Properties
Molecular Weight: 275.315 g/mol	logS: -2.5072	SlogP: 3.01748	Reactive groups: 0

Topological Properties
Globularity: 0.12458	Sterimol/B1: 2.44278	Sterimol/B2: 3.19754	Sterimol/B3: 3.97175
Sterimol/B4: 8.42261	Sterimol/L: 13.0446

Surface and Volume Properties
Accessible surface: 521.432	Positive charged surface: 317.932	Negative charged surface: 203.5	Volume: 269.5
Hydrophobic surface: 420.799	Hydrophilic surface: 100.633

Pharmacophoric Properties
Hydrogen bond donors: 1	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.