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MMsINC code: MMs03453755

Type: Neutral
Formula: C₁₉H₂₀N₄O-2

SMILES:

O=C(NCCC[N-]CC[NH-])c1c2nc3c(cc2ccc1)cccc3

InChI:

InChI=1/C19H20N4O/c20-9-12-21-10-4-11-22-19(24)16-7-3-6-15-13-14-5-1-2-8-17(14)23-18(15)16/h1-3,5-8,13,20H,4,9-12H2,(H,22,24)/q-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9252 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.67508	SlogP: 3.1645	Reactive groups: 0

Topological Properties
Globularity: 0.0065583	Sterimol/B1: 2.37551	Sterimol/B2: 2.37561	Sterimol/B3: 3.44822
Sterimol/B4: 7.90346	Sterimol/L: 21.1074

Surface and Volume Properties
Accessible surface: 627.313	Positive charged surface: 380.828	Negative charged surface: 235.414	Volume: 324
Hydrophobic surface: 501.223	Hydrophilic surface: 126.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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.