MMsINC Database Search


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MMsINC code: MMs00851568

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5764 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.87917	SlogP: 4.52092	Reactive groups: 0

Topological Properties
Globularity: 0.0249913	Sterimol/B1: 3.02007	Sterimol/B2: 3.52742	Sterimol/B3: 3.58524
Sterimol/B4: 5.46399	Sterimol/L: 18.2702

Surface and Volume Properties
Accessible surface: 573.493	Positive charged surface: 322.973	Negative charged surface: 244.933	Volume: 309.125
Hydrophobic surface: 499.389	Hydrophilic surface: 74.104

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.