MMsINC Database Search


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MMsINC code: MMs00177550

Type: Neutral
Formula: C₁₈H₁₅ClN₄O₂

SMILES:

Clc1cc(NC(=O)C2Nc3n(c4c(n3)cccc4)C(=O)C2)ccc1C

InChI:

InChI=1/C18H15ClN4O2/c1-10-6-7-11(8-12(10)19)20-17(25)14-9-16(24)23-15-5-3-2-4-13(15)21-18(23)22-14/h2-8,14H,9H2,1H3,(H,20,25)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.02 kcal/mol

Physical Properties
Molecular Weight: 354.797 g/mol	logS: -5.40605	SlogP: 3.46122	Reactive groups: 0

Topological Properties
Globularity: 0.11894	Sterimol/B1: 2.70836	Sterimol/B2: 3.87085	Sterimol/B3: 4.20603
Sterimol/B4: 7.19536	Sterimol/L: 15.4435

Surface and Volume Properties
Accessible surface: 578.279	Positive charged surface: 307.305	Negative charged surface: 270.974	Volume: 312.375
Hydrophobic surface: 454.455	Hydrophilic surface: 123.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.