MMsINC Database Search


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MMsINC code: MMs01068742

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₂

SMILES:

Clc1ccccc1NC(=O)CN1N=Cc2c([nH]c3c2cc(cc3)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.813 kcal/mol

Physical Properties
Molecular Weight: 366.808 g/mol	logS: -5.43412	SlogP: 3.55812	Reactive groups: 0

Topological Properties
Globularity: 0.0680552	Sterimol/B1: 3.34717	Sterimol/B2: 3.55153	Sterimol/B3: 4.78702
Sterimol/B4: 5.61725	Sterimol/L: 18.4855

Surface and Volume Properties
Accessible surface: 614.222	Positive charged surface: 322.937	Negative charged surface: 285.651	Volume: 324
Hydrophobic surface: 471.448	Hydrophilic surface: 142.774

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.