MMsINC Database Search


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MMsINC code: MMs00364089

Type: Neutral
Formula: C₁₈H₁₄N₆O

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=N\Nc1nc(cnn1)-c1ccccc1

InChI:

InChI=1/C18H14N6O/c1-11-7-8-14-13(9-11)16(17(25)20-14)22-24-18-21-15(10-19-23-18)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.375 kcal/mol

Physical Properties
Molecular Weight: 330.351 g/mol	logS: -5.5506	SlogP: 2.61532	Reactive groups: 0

Topological Properties
Globularity: 0.00413423	Sterimol/B1: 2.12551	Sterimol/B2: 2.16111	Sterimol/B3: 2.55813
Sterimol/B4: 8.95793	Sterimol/L: 16.9607

Surface and Volume Properties
Accessible surface: 578.995	Positive charged surface: 312.251	Negative charged surface: 261.201	Volume: 304.25
Hydrophobic surface: 401.571	Hydrophilic surface: 177.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.