MMsINC Database Search


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MMsINC code: MMs00508669

Type: Neutral
Formula: C₁₇H₁₆FN₅O₃

SMILES:

Fc1ccc(cc1)C=1N(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C=1)CCO

InChI:

InChI=1/C17H16FN5O3/c1-20-14-13(15(25)21(2)17(20)26)23-9-12(10-3-5-11(18)6-4-10)22(7-8-24)16(23)19-14/h3-6,9,24H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3089 kcal/mol

Physical Properties
Molecular Weight: 357.345 g/mol	logS: -3.56478	SlogP: 1.4319	Reactive groups: 0

Topological Properties
Globularity: 0.0586379	Sterimol/B1: 2.65342	Sterimol/B2: 3.08601	Sterimol/B3: 4.19616
Sterimol/B4: 7.04622	Sterimol/L: 16.1362

Surface and Volume Properties
Accessible surface: 575.1	Positive charged surface: 396.55	Negative charged surface: 178.55	Volume: 312.125
Hydrophobic surface: 419.849	Hydrophilic surface: 155.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.