MMsINC Database Search


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MMsINC code: MMs00891064

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1ccc(cc1)C1n2ncnc2NC(=C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H17FN4/c1-12-3-4-15(9-13(12)2)17-10-18(14-5-7-16(20)8-6-14)24-19(23-17)21-11-22-24/h3-11,18H,1-2H3,(H,21,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2991 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -5.77442	SlogP: 4.18554	Reactive groups: 0

Topological Properties
Globularity: 0.0975296	Sterimol/B1: 2.93222	Sterimol/B2: 3.50129	Sterimol/B3: 4.66792
Sterimol/B4: 7.52931	Sterimol/L: 14.7284

Surface and Volume Properties
Accessible surface: 565.07	Positive charged surface: 322.194	Negative charged surface: 242.877	Volume: 306.125
Hydrophobic surface: 457.011	Hydrophilic surface: 108.059

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.