MMsINC Database Search


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MMsINC code: MMs01183180

Type: Neutral
Formula: C₁₇H₁₇FN₄

SMILES:

Fc1ccc(cc1)Cn1ccnc1CNCc1cccnc1

InChI:

InChI=1/C17H17FN4/c18-16-5-3-14(4-6-16)13-22-9-8-21-17(22)12-20-11-15-2-1-7-19-10-15/h1-10,20H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8484 kcal/mol

Physical Properties
Molecular Weight: 296.349 g/mol	logS: -2.02807	SlogP: 3.5545	Reactive groups: 0

Topological Properties
Globularity: 0.135316	Sterimol/B1: 3.56325	Sterimol/B2: 3.86369	Sterimol/B3: 4.91631
Sterimol/B4: 5.59489	Sterimol/L: 13.357

Surface and Volume Properties
Accessible surface: 502.653	Positive charged surface: 339.345	Negative charged surface: 163.308	Volume: 289.625
Hydrophobic surface: 424.106	Hydrophilic surface: 78.547

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

MMs01183182
COMGENEX-ZINC06688274