MMsINC Database Search


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MMsINC code: MMs01752138

Type: Neutral
Formula: C₁₁H₉FN₄

SMILES:

Fc1cc2c3ncnc(NC)c3[nH]c2cc1

InChI:

InChI=1/C11H9FN4/c1-13-11-10-9(14-5-15-11)7-4-6(12)2-3-8(7)16-10/h2-5,16H,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4983 kcal/mol

Physical Properties
Molecular Weight: 216.219 g/mol	logS: -2.79582	SlogP: 2.2919	Reactive groups: 0

Topological Properties
Globularity: 0.00677679	Sterimol/B1: 2.37476	Sterimol/B2: 2.37524	Sterimol/B3: 3.39828
Sterimol/B4: 5.62521	Sterimol/L: 13.0055

Surface and Volume Properties
Accessible surface: 407.711	Positive charged surface: 270.803	Negative charged surface: 130.666	Volume: 195.125
Hydrophobic surface: 301.915	Hydrophilic surface: 105.796

Pharmacophoric Properties
Hydrogen bond donors: 2	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.