MMsINC Database Search


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MMsINC code: MMs00842845

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O=C1N(N=C(C=C1)c1ccccc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C18H16N4O2/c23-17(20-12-15-8-4-5-11-19-15)13-22-18(24)10-9-16(21-22)14-6-2-1-3-7-14/h1-11H,12-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.052 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.45297	SlogP: 1.7669	Reactive groups: 0

Topological Properties
Globularity: 0.0267046	Sterimol/B1: 2.78961	Sterimol/B2: 2.9816	Sterimol/B3: 3.47734
Sterimol/B4: 7.95357	Sterimol/L: 18.4512

Surface and Volume Properties
Accessible surface: 591.232	Positive charged surface: 351.251	Negative charged surface: 239.981	Volume: 305.375
Hydrophobic surface: 477.44	Hydrophilic surface: 113.792

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.