MMsINC Database Search


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MMsINC code: MMs00596491

Type: Neutral
Formula: C₁₈H₁₅FN₄

SMILES:

Fc1cc(ccc1)C1n2ncnc2NC(=C1)c1ccc(cc1)C

InChI:

InChI=1/C18H15FN4/c1-12-5-7-13(8-6-12)16-10-17(14-3-2-4-15(19)9-14)23-18(22-16)20-11-21-23/h2-11,17H,1H3,(H,20,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5548 kcal/mol

Physical Properties
Molecular Weight: 306.344 g/mol	logS: -5.3005	SlogP: 3.87712	Reactive groups: 0

Topological Properties
Globularity: 0.101506	Sterimol/B1: 3.63723	Sterimol/B2: 3.80124	Sterimol/B3: 4.48172
Sterimol/B4: 6.90856	Sterimol/L: 14.6065

Surface and Volume Properties
Accessible surface: 540.711	Positive charged surface: 304.573	Negative charged surface: 236.138	Volume: 288.375
Hydrophobic surface: 433.809	Hydrophilic surface: 106.902

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