MMsINC Database Search


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MMsINC code: MMs01302179

Type: Neutral
Formula: C₂₀H₁₄ClN₅O

SMILES:

Clc1ccc(cc1)-c1nn(cc1C(=O)Nc1ncccn1)-c1ccccc1

InChI:

InChI=1/C20H14ClN5O/c21-15-9-7-14(8-10-15)18-17(19(27)24-20-22-11-4-12-23-20)13-26(25-18)16-5-2-1-3-6-16/h1-13H,(H,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5433 kcal/mol

Physical Properties
Molecular Weight: 375.819 g/mol	logS: -6.14285	SlogP: 4.235	Reactive groups: 0

Topological Properties
Globularity: 0.0133433	Sterimol/B1: 2.7488	Sterimol/B2: 2.78781	Sterimol/B3: 4.58646
Sterimol/B4: 10.1344	Sterimol/L: 16.8171

Surface and Volume Properties
Accessible surface: 631.62	Positive charged surface: 332.52	Negative charged surface: 299.1	Volume: 338.625
Hydrophobic surface: 539.328	Hydrophilic surface: 92.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.