MMsINC Database Search


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MMsINC code: MMs02043406

Type: Neutral
Formula: C₁₉H₁₄ClN₅O₃

SMILES:

Clc1ccccc1-c1nc(c2NC(=O)N(c2n1)c1ccccc1OC)C(=O)N

InChI:

InChI=1/C19H14ClN5O3/c1-28-13-9-5-4-8-12(13)25-18-15(23-19(25)27)14(16(21)26)22-17(24-18)10-6-2-3-7-11(10)20/h2-9H,1H3,(H2,21,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.318 kcal/mol

Physical Properties
Molecular Weight: 395.806 g/mol	logS: -6.41391	SlogP: 3.5881	Reactive groups: 0

Topological Properties
Globularity: 0.154718	Sterimol/B1: 2.41672	Sterimol/B2: 5.85973	Sterimol/B3: 6.63454
Sterimol/B4: 7.3513	Sterimol/L: 14.0743

Surface and Volume Properties
Accessible surface: 599.864	Positive charged surface: 357.856	Negative charged surface: 236.608	Volume: 338.125
Hydrophobic surface: 408.704	Hydrophilic surface: 191.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.