MMsINC Database Search


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MMsINC code: MMs01644878

Type: Neutral
Formula: C₁₅H₁₀ClN₅O

SMILES:

Clc1cc2NC(=NC(=O)c2cc1)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H10ClN5O/c16-8-5-6-9-12(7-8)19-15(20-13(9)22)21-14-17-10-3-1-2-4-11(10)18-14/h1-7H,(H3,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9549 kcal/mol

Physical Properties
Molecular Weight: 311.732 g/mol	logS: -5.61226	SlogP: 3.2501	Reactive groups: 0

Topological Properties
Globularity: 0.000490139	Sterimol/B1: 2.11245	Sterimol/B2: 2.28898	Sterimol/B3: 4.10397
Sterimol/B4: 4.22512	Sterimol/L: 17.6655

Surface and Volume Properties
Accessible surface: 521.453	Positive charged surface: 270.698	Negative charged surface: 250.756	Volume: 265.25
Hydrophobic surface: 365.32	Hydrophilic surface: 156.133

Pharmacophoric Properties
Hydrogen bond donors: 4	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.