MMsINC Database Search


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MMsINC code: MMs02612531

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

[nH]1nc(c(c1)-c1c2c(ncc1)cccc2)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4546 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -3.97288	SlogP: 3.6869	Reactive groups: 0

Topological Properties
Globularity: 0.402415	Sterimol/B1: 2.29945	Sterimol/B2: 3.03657	Sterimol/B3: 6.47841
Sterimol/B4: 6.82176	Sterimol/L: 10.9409

Surface and Volume Properties
Accessible surface: 480.311	Positive charged surface: 319.362	Negative charged surface: 158.879	Volume: 262.875
Hydrophobic surface: 362.545	Hydrophilic surface: 117.766

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.