MMsINC Database Search


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MMsINC code: MMs00966249

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccc(NC2N(C(=O)c3c2cccc3)c2ncccc2)cc1

InChI:

InChI=1/C19H14ClN3O/c20-13-8-10-14(11-9-13)22-18-15-5-1-2-6-16(15)19(24)23(18)17-7-3-4-12-21-17/h1-12,18,22H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2752 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -4.63022	SlogP: 4.6016	Reactive groups: 0

Topological Properties
Globularity: 0.0947893	Sterimol/B1: 3.41542	Sterimol/B2: 3.96848	Sterimol/B3: 4.1179
Sterimol/B4: 8.28989	Sterimol/L: 14.6198

Surface and Volume Properties
Accessible surface: 547.571	Positive charged surface: 283.118	Negative charged surface: 264.453	Volume: 306.875
Hydrophobic surface: 482.555	Hydrophilic surface: 65.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.