MMsINC Database Search


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MMsINC code: MMs03451667

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C1Nc2cccnc2N(c2ncccc12)C1CCC1

InChI:

InChI=1/C15H14N4O/c20-15-11-6-2-8-16-13(11)19(10-4-1-5-10)14-12(18-15)7-3-9-17-14/h2-3,6-10H,1,4-5H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.943 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -2.32103	SlogP: 2.7329	Reactive groups: 0

Topological Properties
Globularity: 0.287264	Sterimol/B1: 3.30914	Sterimol/B2: 4.77156	Sterimol/B3: 4.97901
Sterimol/B4: 5.17137	Sterimol/L: 11.565

Surface and Volume Properties
Accessible surface: 455.659	Positive charged surface: 207.754	Negative charged surface: 112.287	Volume: 248.875
Hydrophobic surface: 381.84	Hydrophilic surface: 73.819

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.