MMsINC Database Search


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MMsINC code: MMs01229260

Type: Neutral
Formula: C₁₄H₁₁ClN₄O

SMILES:

Clc1cc(NC(=O)Nc2[nH]c3c(n2)cccc3)ccc1

InChI:

InChI=1/C14H11ClN4O/c15-9-4-3-5-10(8-9)16-14(20)19-13-17-11-6-1-2-7-12(11)18-13/h1-8H,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7118 kcal/mol

Physical Properties
Molecular Weight: 286.722 g/mol	logS: -5.00778	SlogP: 3.8603	Reactive groups: 0

Topological Properties
Globularity: 0.012468	Sterimol/B1: 2.8322	Sterimol/B2: 3.0047	Sterimol/B3: 3.05504
Sterimol/B4: 5.14027	Sterimol/L: 17.3957

Surface and Volume Properties
Accessible surface: 510.918	Positive charged surface: 259.042	Negative charged surface: 251.875	Volume: 252
Hydrophobic surface: 389.803	Hydrophilic surface: 121.115

Pharmacophoric Properties
Hydrogen bond donors: 4	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.