MMsINC Database Search


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MMsINC code: MMs02612680

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

[nH]1nc(c(c1)-c1nc2c(cc1)cccc2)-c1ccncc1

InChI:

InChI=1/C17H12N4/c1-2-4-15-12(3-1)5-6-16(20-15)14-11-19-21-17(14)13-7-9-18-10-8-13/h1-11H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6588 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -3.94168	SlogP: 3.6869	Reactive groups: 0

Topological Properties
Globularity: 0.044359	Sterimol/B1: 2.56299	Sterimol/B2: 3.35202	Sterimol/B3: 4.60379
Sterimol/B4: 6.07841	Sterimol/L: 12.5506

Surface and Volume Properties
Accessible surface: 468.929	Positive charged surface: 271.734	Negative charged surface: 191.788	Volume: 261.5
Hydrophobic surface: 354.381	Hydrophilic surface: 114.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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.