MMsINC Database Search


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MMsINC code: MMs00093894

Type: Neutral
Formula: C₁₆H₁₁ClFN₅

SMILES:

Clc1ccc(cc1)C=1Nc2n(nnn2)C(C=1)c1ccc(F)cc1

InChI:

InChI=1/C16H11ClFN5/c17-12-5-1-10(2-6-12)14-9-15(11-3-7-13(18)8-4-11)23-16(19-14)20-21-22-23/h1-9,15H,(H,19,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6048 kcal/mol

Physical Properties
Molecular Weight: 327.75 g/mol	logS: -4.91295	SlogP: 3.6171	Reactive groups: 0

Topological Properties
Globularity: 0.131721	Sterimol/B1: 2.72058	Sterimol/B2: 3.37601	Sterimol/B3: 5.30678
Sterimol/B4: 6.71566	Sterimol/L: 14.9601

Surface and Volume Properties
Accessible surface: 525.526	Positive charged surface: 201.065	Negative charged surface: 290.812	Volume: 279.75
Hydrophobic surface: 442.511	Hydrophilic surface: 83.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.