MMsINC Database Search


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MMsINC code: MMs03015819

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

Oc1ccccc1\C=N\NC(=O)c1cc2nc(n(c2cc1)CC)C

InChI:

InChI=1/C18H18N4O2/c1-3-22-12(2)20-15-10-13(8-9-16(15)22)18(24)21-19-11-14-6-4-5-7-17(14)23/h4-11,23H,3H2,1-2H3,(H,21,24)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9736 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.80941	SlogP: 3.10052	Reactive groups: 0

Topological Properties
Globularity: 0.00979409	Sterimol/B1: 2.08227	Sterimol/B2: 2.34727	Sterimol/B3: 3.51922
Sterimol/B4: 5.88361	Sterimol/L: 19.3056

Surface and Volume Properties
Accessible surface: 589.808	Positive charged surface: 365.257	Negative charged surface: 224.551	Volume: 313.25
Hydrophobic surface: 435.797	Hydrophilic surface: 154.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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.