MMsINC Database Search


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MMsINC code: MMs02999982

Type: Neutral
Formula: C₁₅H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)\C=C\NNc1nc(cc(n1)C)C

InChI:

InChI=1/C15H18N4O/c1-11-10-12(2)18-15(17-11)19-16-9-8-13-4-6-14(20-3)7-5-13/h4-10,16H,1-3H3,(H,17,18,19)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8969 kcal/mol

Physical Properties
Molecular Weight: 270.336 g/mol	logS: -2.91929	SlogP: 2.68944	Reactive groups: 0

Topological Properties
Globularity: 0.00517826	Sterimol/B1: 2.11055	Sterimol/B2: 2.51229	Sterimol/B3: 2.51479
Sterimol/B4: 7.26914	Sterimol/L: 18.5048

Surface and Volume Properties
Accessible surface: 562.373	Positive charged surface: 371.017	Negative charged surface: 191.356	Volume: 276.125
Hydrophobic surface: 483.918	Hydrophilic surface: 78.455

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.