MMsINC Database Search


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MMsINC code: MMs01058962

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(NC1CC1)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C18H18N4O/c1-12-20-16-3-2-10-19-18(16)22(12)15-8-4-13(5-9-15)11-17(23)21-14-6-7-14/h2-5,8-10,14H,6-7,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5866 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.25364	SlogP: 2.54999	Reactive groups: 0

Topological Properties
Globularity: 0.04385	Sterimol/B1: 1.99029	Sterimol/B2: 3.17874	Sterimol/B3: 3.93915
Sterimol/B4: 8.42866	Sterimol/L: 17.2779

Surface and Volume Properties
Accessible surface: 582.346	Positive charged surface: 387.433	Negative charged surface: 194.912	Volume: 304.5
Hydrophobic surface: 462.843	Hydrophilic surface: 119.503

Pharmacophoric Properties
Hydrogen bond donors: 1	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.