MMsINC Database Search


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MMsINC code: MMs01937725

Type: Neutral
Formula: C₁₈H₁₃N₇

SMILES:

n1c-2n(nc1-c1ccncc1)C=Nc1n(ncc1-2)-c1ccccc1C

InChI:

InChI=1/C18H13N7/c1-12-4-2-3-5-15(12)25-17-14(10-21-25)18-22-16(23-24(18)11-20-17)13-6-8-19-9-7-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.298 kcal/mol

Physical Properties
Molecular Weight: 327.351 g/mol	logS: -5.17293	SlogP: 3.02272	Reactive groups: 0

Topological Properties
Globularity: 0.0222827	Sterimol/B1: 2.24517	Sterimol/B2: 2.29067	Sterimol/B3: 3.85989
Sterimol/B4: 6.48831	Sterimol/L: 18.1144

Surface and Volume Properties
Accessible surface: 566.577	Positive charged surface: 371.189	Negative charged surface: 195.389	Volume: 304.625
Hydrophobic surface: 471.356	Hydrophilic surface: 95.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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.