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PUBCHEM-ZINC06519652

MMsINC code: MMs03778324

Type: Ionized
Formula: C₁₈H₁₇FN₅O-

SMILES:

Fc1ccccc1NC(=O)C(Cc1ccc(cc1)CC)c1nnn[n-]1

InChI:

InChI=1/C18H18FN5O/c1-2-12-7-9-13(10-8-12)11-14(17-21-23-24-22-17)18(25)20-16-6-4-3-5-15(16)19/h3-10,14H,2,11H2,1H3,(H2,20,21,22,23,24,25)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2693 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 338.366 g/mol	logS: -4.21118	SlogP: 2.49524	Reactive groups: 0

Topological Properties
Globularity: 0.0554101	Sterimol/B1: 2.98201	Sterimol/B2: 3.34977	Sterimol/B3: 3.78083
Sterimol/B4: 6.23339	Sterimol/L: 19.0949

Surface and Volume Properties
Accessible surface: 589.042	Positive charged surface: 291.021	Negative charged surface: 298.021	Volume: 319.625
Hydrophobic surface: 442.91	Hydrophilic surface: 146.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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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Parent related molecule:

MMs03778323
PUBCHEM-ZINC06519652