MMsINC Database Search


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MMsINC code: MMs00213600

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O=C(NC)Cc1nc2c(n1CC(=O)Nc1ccccc1)cccc2

InChI:

InChI=1/C18H18N4O2/c1-19-17(23)11-16-21-14-9-5-6-10-15(14)22(16)12-18(24)20-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1662 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.73444	SlogP: 2.22987	Reactive groups: 0

Topological Properties
Globularity: 0.152116	Sterimol/B1: 2.33444	Sterimol/B2: 2.97192	Sterimol/B3: 4.93965
Sterimol/B4: 8.96234	Sterimol/L: 14.9908

Surface and Volume Properties
Accessible surface: 571.585	Positive charged surface: 381.539	Negative charged surface: 190.046	Volume: 312.5
Hydrophobic surface: 479.466	Hydrophilic surface: 92.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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.