MMsINC Database Search


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MMsINC code: MMs01677041

Type: Neutral
Formula: C₁₉H₁₆FN₅O₂

SMILES:

Fc1ccc(cc1)-c1oc(nn1)CN(CC=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C19H16FN5O2/c1-25(10-16-21-15-5-3-2-4-14(15)18(26)22-16)11-17-23-24-19(27-17)12-6-8-13(20)9-7-12/h2-9H,10-11H2,1H3,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4354 kcal/mol

Physical Properties
Molecular Weight: 365.368 g/mol	logS: -5.95107	SlogP: 3.0475	Reactive groups: 0

Topological Properties
Globularity: 0.0718892	Sterimol/B1: 1.969	Sterimol/B2: 3.52201	Sterimol/B3: 5.72074
Sterimol/B4: 7.05071	Sterimol/L: 17.6624

Surface and Volume Properties
Accessible surface: 613.765	Positive charged surface: 359.649	Negative charged surface: 254.115	Volume: 326.625
Hydrophobic surface: 463.986	Hydrophilic surface: 149.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.