MMsINC Database Search


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MMsINC code: MMs00968243

Type: Neutral
Formula: C₁₃H₁₁ClFN₅

SMILES:

Clc1cc(F)ccc1NC=1n2nc(nc2N=C(C=1)C)C

InChI:

InChI=1/C13H11ClFN5/c1-7-5-12(20-13(16-7)17-8(2)19-20)18-11-4-3-9(15)6-10(11)14/h3-6,18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.678 kcal/mol

Physical Properties
Molecular Weight: 291.717 g/mol	logS: -4.33066	SlogP: 3.39552	Reactive groups: 0

Topological Properties
Globularity: 0.141906	Sterimol/B1: 2.69333	Sterimol/B2: 3.39946	Sterimol/B3: 5.04486
Sterimol/B4: 8.02639	Sterimol/L: 12.9753

Surface and Volume Properties
Accessible surface: 494.489	Positive charged surface: 252.689	Negative charged surface: 241.8	Volume: 250.125
Hydrophobic surface: 411.572	Hydrophilic surface: 82.917

Pharmacophoric Properties
Hydrogen bond donors: 1	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.