MMsINC Database Search


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MMsINC code: MMs00608572

Type: Neutral
Formula: C₁₇H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1N1CCCC1)-c1ccncc1

InChI:

InChI=1/C17H16N4/c1-2-6-15-14(5-1)17(21-11-3-4-12-21)20-16(19-15)13-7-9-18-10-8-13/h1-2,5-10H,3-4,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7145 kcal/mol

Physical Properties
Molecular Weight: 276.343 g/mol	logS: -4.35299	SlogP: 3.292	Reactive groups: 0

Topological Properties
Globularity: 0.0740139	Sterimol/B1: 3.28742	Sterimol/B2: 3.39882	Sterimol/B3: 3.46938
Sterimol/B4: 8.70333	Sterimol/L: 12.5703

Surface and Volume Properties
Accessible surface: 503.754	Positive charged surface: 354.001	Negative charged surface: 141.365	Volume: 274.875
Hydrophobic surface: 449.906	Hydrophilic surface: 53.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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.