MMsINC Database Search


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MMsINC code: MMs01557039

Type: Neutral
Formula: C₁₈H₁₄ClN₅O

SMILES:

Clc1ccc(cc1)C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14ClN5O/c1-11-10-16(22-17(25)12-6-8-13(19)9-7-12)24(23-11)18-20-14-4-2-3-5-15(14)21-18/h2-10H,1H3,(H,20,21)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1284 kcal/mol

Physical Properties
Molecular Weight: 351.797 g/mol	logS: -5.88916	SlogP: 3.96272	Reactive groups: 0

Topological Properties
Globularity: 0.00339628	Sterimol/B1: 1.969	Sterimol/B2: 2.10351	Sterimol/B3: 2.51205
Sterimol/B4: 11.4923	Sterimol/L: 15.6021

Surface and Volume Properties
Accessible surface: 591.694	Positive charged surface: 286.841	Negative charged surface: 304.853	Volume: 316.125
Hydrophobic surface: 513.73	Hydrophilic surface: 77.964

Pharmacophoric Properties
Hydrogen bond donors: 3	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.