MMsINC Database Search


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MMsINC code: MMs02099662

Type: Neutral
Formula: C₁₄H₁₁FN₄

SMILES:

Fc1nc(-n2nc(N)c(c2)-c2ccccc2)ccc1

InChI:

InChI=1/C14H11FN4/c15-12-7-4-8-13(17-12)19-9-11(14(16)18-19)10-5-2-1-3-6-10/h1-9H,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4201 kcal/mol

Physical Properties
Molecular Weight: 254.268 g/mol	logS: -3.65667	SlogP: 2.6556	Reactive groups: 0

Topological Properties
Globularity: 0.031164	Sterimol/B1: 2.86218	Sterimol/B2: 2.99393	Sterimol/B3: 3.49421
Sterimol/B4: 5.96919	Sterimol/L: 15.1643

Surface and Volume Properties
Accessible surface: 475.543	Positive charged surface: 253.435	Negative charged surface: 222.108	Volume: 235.5
Hydrophobic surface: 345.377	Hydrophilic surface: 130.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.