MMsINC Database Search


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MMsINC code: MMs03546985

Type: Neutral
Formula: C₁₈H₁₂N₄O

SMILES:

Oc1c2c(c3c(cccc3)c1N=Nc1ncccn1)cccc2

InChI:

InChI=1/C18H12N4O/c23-17-15-9-4-2-7-13(15)12-6-1-3-8-14(12)16(17)21-22-18-19-10-5-11-20-18/h1-11,23H/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.081 kcal/mol

Physical Properties
Molecular Weight: 300.321 g/mol	logS: -6.17609	SlogP: 4.904	Reactive groups: 0

Topological Properties
Globularity: 0.00152817	Sterimol/B1: 2.1068	Sterimol/B2: 2.17954	Sterimol/B3: 2.70517
Sterimol/B4: 8.84538	Sterimol/L: 15.888

Surface and Volume Properties
Accessible surface: 526.279	Positive charged surface: 305.302	Negative charged surface: 198.835	Volume: 281
Hydrophobic surface: 461.135	Hydrophilic surface: 65.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.