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MMsINC code: MMs02090323

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1CCN(CC1)C

InChI:

InChI=1/C14H18N4O/c1-17-6-8-18(9-7-17)14(19)16-13-10-15-12-5-3-2-4-11(12)13/h2-5,10,15H,6-9H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1967 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -1.65883	SlogP: 1.9472	Reactive groups: 0

Topological Properties
Globularity: 0.0357235	Sterimol/B1: 2.5412	Sterimol/B2: 3.55216	Sterimol/B3: 4.1812
Sterimol/B4: 5.22155	Sterimol/L: 15.8579

Surface and Volume Properties
Accessible surface: 495.132	Positive charged surface: 362.37	Negative charged surface: 126.004	Volume: 255
Hydrophobic surface: 414.009	Hydrophilic surface: 81.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02090324
IFLAB-ZINC05299820