MMsINC Database Search


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MMsINC code: MMs01842609

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1ccc(cc1)-c1c2n(nc1)C(Nc1ccncc1)=CC(=N2)C

InChI:

InChI=1/C18H14ClN5/c1-12-10-17(23-15-6-8-20-9-7-15)24-18(22-12)16(11-21-24)13-2-4-14(19)5-3-13/h2-11H,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.273 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -4.75869	SlogP: 4.615	Reactive groups: 0

Topological Properties
Globularity: 0.0921136	Sterimol/B1: 1.9936	Sterimol/B2: 3.63525	Sterimol/B3: 3.91889
Sterimol/B4: 8.37494	Sterimol/L: 17.2616

Surface and Volume Properties
Accessible surface: 574.829	Positive charged surface: 345.219	Negative charged surface: 229.61	Volume: 311.25
Hydrophobic surface: 518.202	Hydrophilic surface: 56.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.