MMsINC Database Search


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MMsINC code: MMs01418521

Type: Neutral
Formula: C₁₃H₁₀ClN₅O

SMILES:

Clc1ccc(NC(=O)c2nc3n(n2)C(=CC=N3)C)cc1

InChI:

InChI=1/C13H10ClN5O/c1-8-6-7-15-13-17-11(18-19(8)13)12(20)16-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8097 kcal/mol

Physical Properties
Molecular Weight: 287.71 g/mol	logS: -3.89964	SlogP: 2.7605	Reactive groups: 0

Topological Properties
Globularity: 0.012943	Sterimol/B1: 2.13041	Sterimol/B2: 2.43639	Sterimol/B3: 3.00586
Sterimol/B4: 5.9736	Sterimol/L: 17.1163

Surface and Volume Properties
Accessible surface: 505.69	Positive charged surface: 258.428	Negative charged surface: 247.262	Volume: 248.75
Hydrophobic surface: 356.731	Hydrophilic surface: 148.959

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.