MMsINC Database Search


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MMsINC code: MMs01064080

Type: Neutral
Formula: C₁₇H₁₈FN₅

SMILES:

Fc1ccc(cc1)CNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C17H18FN5/c18-13-7-5-12(6-8-13)10-19-16-15-17(21-11-20-16)23-9-3-1-2-4-14(23)22-15/h5-8,11H,1-4,9-10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3755 kcal/mol

Physical Properties
Molecular Weight: 311.364 g/mol	logS: -4.15755	SlogP: 3.83667	Reactive groups: 0

Topological Properties
Globularity: 0.0540283	Sterimol/B1: 2.4418	Sterimol/B2: 4.06401	Sterimol/B3: 4.89645
Sterimol/B4: 6.2352	Sterimol/L: 16.3263

Surface and Volume Properties
Accessible surface: 555.812	Positive charged surface: 394.792	Negative charged surface: 161.02	Volume: 293.25
Hydrophobic surface: 456.884	Hydrophilic surface: 98.928

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.