MMsINC Database Search


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MMsINC code: MMs00241414

Type: Neutral
Formula: C₁₅H₁₂ClN₇O

SMILES:

Clc1ccccc1Cn1nnc2c1nc(nc2C(C(=O)N)C#N)C

InChI:

InChI=1/C15H12ClN7O/c1-8-19-12(10(6-17)14(18)24)13-15(20-8)23(22-21-13)7-9-4-2-3-5-11(9)16/h2-5,10H,7H2,1H3,(H2,18,24)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2349 kcal/mol

Physical Properties
Molecular Weight: 341.762 g/mol	logS: -3.93095	SlogP: 1.5903	Reactive groups: 0

Topological Properties
Globularity: 0.153139	Sterimol/B1: 2.05799	Sterimol/B2: 4.03989	Sterimol/B3: 4.08421
Sterimol/B4: 7.23101	Sterimol/L: 14.4743

Surface and Volume Properties
Accessible surface: 548.691	Positive charged surface: 293.726	Negative charged surface: 254.965	Volume: 293
Hydrophobic surface: 308.964	Hydrophilic surface: 239.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.