MMsINC Database Search


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MMsINC code: MMs03055496

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1n(c2NCCc2c1-c1ccncc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H16N4/c1-12-2-4-14(5-3-12)21-17-15(8-11-19-17)16(20-21)13-6-9-18-10-7-13/h2-7,9-10,19H,8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.635 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -3.44134	SlogP: 3.21069	Reactive groups: 0

Topological Properties
Globularity: 0.043411	Sterimol/B1: 2.74512	Sterimol/B2: 2.91726	Sterimol/B3: 4.20444
Sterimol/B4: 6.73998	Sterimol/L: 15.7472

Surface and Volume Properties
Accessible surface: 531.285	Positive charged surface: 368.722	Negative charged surface: 162.562	Volume: 274
Hydrophobic surface: 461.518	Hydrophilic surface: 69.767

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.