MMsINC Database Search


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MMsINC code: MMs01407307

Type: Neutral
Formula: C₁₈H₁₂ClN₅

SMILES:

Clc1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1ccc(cc1)C#N

InChI:

InChI=1/C18H12ClN5/c19-15-7-5-13(6-8-15)16-9-17(24-18(23-16)21-11-22-24)14-3-1-12(10-20)2-4-14/h1-9,11,17H,(H,21,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8288 kcal/mol

Physical Properties
Molecular Weight: 333.782 g/mol	logS: -5.61682	SlogP: 3.95468	Reactive groups: 0

Topological Properties
Globularity: 0.132341	Sterimol/B1: 3.16888	Sterimol/B2: 3.62368	Sterimol/B3: 4.66391
Sterimol/B4: 7.99162	Sterimol/L: 16.2576

Surface and Volume Properties
Accessible surface: 566.327	Positive charged surface: 278.267	Negative charged surface: 288.061	Volume: 301.875
Hydrophobic surface: 382.407	Hydrophilic surface: 183.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.