MMsINC Database Search


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MMsINC code: MMs01742653

Type: Neutral
Formula: C₁₆H₁₇FN₄

SMILES:

Fc1cc2c3ncnc(N4CCC(CC4)C)c3[nH]c2cc1

InChI:

InChI=1/C16H17FN4/c1-10-4-6-21(7-5-10)16-15-14(18-9-19-16)12-8-11(17)2-3-13(12)20-15/h2-3,8-10,20H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7293 kcal/mol

Physical Properties
Molecular Weight: 284.338 g/mol	logS: -4.19614	SlogP: 3.4865	Reactive groups: 0

Topological Properties
Globularity: 0.0309263	Sterimol/B1: 3.1301	Sterimol/B2: 3.14985	Sterimol/B3: 3.16202
Sterimol/B4: 7.08868	Sterimol/L: 15.9515

Surface and Volume Properties
Accessible surface: 507.294	Positive charged surface: 340.952	Negative charged surface: 160.086	Volume: 268.75
Hydrophobic surface: 397.572	Hydrophilic surface: 109.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.