MMsINC Database Search


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MMsINC code: MMs02110131

Type: Neutral
Formula: C₂₅H₁₈ClN₃

SMILES:

Clc1ncnc2n(Cc3ccccc3)c(c(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H18ClN3/c26-24-22-21(19-12-6-2-7-13-19)23(20-14-8-3-9-15-20)29(25(22)28-17-27-24)16-18-10-4-1-5-11-18/h1-15,17H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9388 kcal/mol

Physical Properties
Molecular Weight: 395.893 g/mol	logS: -9.34372	SlogP: 6.7334	Reactive groups: 0

Topological Properties
Globularity: 0.211984	Sterimol/B1: 2.44578	Sterimol/B2: 6.04153	Sterimol/B3: 6.10669
Sterimol/B4: 7.14743	Sterimol/L: 14.6238

Surface and Volume Properties
Accessible surface: 621.711	Positive charged surface: 354.815	Negative charged surface: 262.404	Volume: 382.25
Hydrophobic surface: 553.252	Hydrophilic surface: 68.459

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.