MMsINC Database Search


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MMsINC code: MMs01313235

Type: Neutral
Formula: C₁₅H₁₄N₄O₂

SMILES:

o1c2c(ncnc2N2CCN(CC2)C=O)c2c1cccc2

InChI:

InChI=1/C15H14N4O2/c20-10-18-5-7-19(8-6-18)15-14-13(16-9-17-15)11-3-1-2-4-12(11)21-14/h1-4,9-10H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.295 kcal/mol

Physical Properties
Molecular Weight: 282.303 g/mol	logS: -3.89892	SlogP: 1.6544	Reactive groups: 0

Topological Properties
Globularity: 0.0338497	Sterimol/B1: 2.89796	Sterimol/B2: 3.48544	Sterimol/B3: 3.92446
Sterimol/B4: 6.15165	Sterimol/L: 15.4423

Surface and Volume Properties
Accessible surface: 500.004	Positive charged surface: 361.646	Negative charged surface: 132.515	Volume: 261.25
Hydrophobic surface: 357.694	Hydrophilic surface: 142.31

Pharmacophoric Properties
Hydrogen bond donors: 0	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.