MMsINC Database Search


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MMsINC code: MMs01017367

Type: Neutral
Formula: C₁₆H₁₇FN₄O

SMILES:

Fc1ccccc1C(=O)NC1CCN(CC1)c1ncccn1

InChI:

InChI=1/C16H17FN4O/c17-14-5-2-1-4-13(14)15(22)20-12-6-10-21(11-7-12)16-18-8-3-9-19-16/h1-5,8-9,12H,6-7,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4913 kcal/mol

Physical Properties
Molecular Weight: 300.337 g/mol	logS: -3.60472	SlogP: 2.0145	Reactive groups: 0

Topological Properties
Globularity: 0.0429295	Sterimol/B1: 2.26827	Sterimol/B2: 2.61665	Sterimol/B3: 3.90079
Sterimol/B4: 4.67024	Sterimol/L: 18.3153

Surface and Volume Properties
Accessible surface: 540.119	Positive charged surface: 373.552	Negative charged surface: 166.567	Volume: 282
Hydrophobic surface: 475.622	Hydrophilic surface: 64.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.