MMsINC Database Search


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MMsINC code: MMs01064934

Type: Neutral
Formula: C₁₆H₁₆FN₅

SMILES:

Fc1ccc(cc1)CNc1ncnc2n3CCCCc3nc12

InChI:

InChI=1/C16H16FN5/c17-12-6-4-11(5-7-12)9-18-15-14-16(20-10-19-15)22-8-2-1-3-13(22)21-14/h4-7,10H,1-3,8-9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8336 kcal/mol

Physical Properties
Molecular Weight: 297.337 g/mol	logS: -3.95578	SlogP: 3.44657	Reactive groups: 0

Topological Properties
Globularity: 0.0527522	Sterimol/B1: 2.4511	Sterimol/B2: 4.20238	Sterimol/B3: 4.82278
Sterimol/B4: 5.92421	Sterimol/L: 16.4119

Surface and Volume Properties
Accessible surface: 539.143	Positive charged surface: 387.355	Negative charged surface: 151.788	Volume: 276.5
Hydrophobic surface: 438.64	Hydrophilic surface: 100.503

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.