MMsINC Database Search


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MMsINC code: MMs01014862

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C1N2C(=Nc3c1cc(NC(=O)c1cccnc1)cc3)CCCC2

InChI:

InChI=1/C18H16N4O2/c23-17(12-4-3-8-19-11-12)20-13-6-7-15-14(10-13)18(24)22-9-2-1-5-16(22)21-15/h3-4,6-8,10-11H,1-2,5,9H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9871 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.23161	SlogP: 3.0036	Reactive groups: 0

Topological Properties
Globularity: 0.0165571	Sterimol/B1: 2.47064	Sterimol/B2: 2.61096	Sterimol/B3: 3.32161
Sterimol/B4: 6.67732	Sterimol/L: 18.4104

Surface and Volume Properties
Accessible surface: 555.28	Positive charged surface: 379.682	Negative charged surface: 175.598	Volume: 296.25
Hydrophobic surface: 448.551	Hydrophilic surface: 106.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.