MMsINC Database Search


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MMsINC code: MMs00595954

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C(N(C)C)c1ccc(Nc2nnc(c3c2cccc3)C)cc1

InChI:

InChI=1/C18H18N4O/c1-12-15-6-4-5-7-16(15)17(21-20-12)19-14-10-8-13(9-11-14)18(23)22(2)3/h4-11H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.658 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.28255	SlogP: 3.38362	Reactive groups: 0

Topological Properties
Globularity: 0.0366511	Sterimol/B1: 2.38561	Sterimol/B2: 2.67889	Sterimol/B3: 4.30668
Sterimol/B4: 7.52801	Sterimol/L: 17.2158

Surface and Volume Properties
Accessible surface: 550.762	Positive charged surface: 351.407	Negative charged surface: 189.115	Volume: 300
Hydrophobic surface: 475.052	Hydrophilic surface: 75.71

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.