MMsINC Database Search


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MMsINC code: MMs01024343

Type: Neutral
Formula: C₁₅H₁₈N₄O₂

SMILES:

O1CCN(CC1)c1ncnc(Nc2ccc(OC)cc2)c1

InChI:

InChI=1/C15H18N4O2/c1-20-13-4-2-12(3-5-13)18-14-10-15(17-11-16-14)19-6-8-21-9-7-19/h2-5,10-11H,6-9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.623 kcal/mol

Physical Properties
Molecular Weight: 286.335 g/mol	logS: -2.79985	SlogP: 2.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0285484	Sterimol/B1: 2.87806	Sterimol/B2: 3.27226	Sterimol/B3: 3.69018
Sterimol/B4: 4.50324	Sterimol/L: 17.8837

Surface and Volume Properties
Accessible surface: 529.33	Positive charged surface: 423.759	Negative charged surface: 105.571	Volume: 274.375
Hydrophobic surface: 423.798	Hydrophilic surface: 105.532

Pharmacophoric Properties
Hydrogen bond donors: 1	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.