MMsINC Database Search


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MMsINC code: MMs01065196

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂

SMILES:

Clc1ccccc1N(C(=O)CN1N=Cc2c([nH]c3c2cccc3)C1=O)C

InChI:

InChI=1/C19H15ClN4O2/c1-23(16-9-5-3-7-14(16)20)17(25)11-24-19(26)18-13(10-21-24)12-6-2-4-8-15(12)22-18/h2-10,22H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.081 kcal/mol

Physical Properties
Molecular Weight: 366.808 g/mol	logS: -4.85421	SlogP: 3.274	Reactive groups: 0

Topological Properties
Globularity: 0.096328	Sterimol/B1: 2.15043	Sterimol/B2: 3.15527	Sterimol/B3: 5.34952
Sterimol/B4: 6.64479	Sterimol/L: 17.2936

Surface and Volume Properties
Accessible surface: 597.262	Positive charged surface: 322.674	Negative charged surface: 268.485	Volume: 327.75
Hydrophobic surface: 473.343	Hydrophilic surface: 123.919

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.