MMsINC Database Search


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MMsINC code: MMs00588279

Type: Neutral
Formula: C₂₁H₁₅N₅

SMILES:

n1cnc2n(ncc2c1Nc1cc2c(cc1)cccc2)-c1ccccc1

InChI:

InChI=1/C21H15N5/c1-2-8-18(9-3-1)26-21-19(13-24-26)20(22-14-23-21)25-17-11-10-15-6-4-5-7-16(15)12-17/h1-14H,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.265 kcal/mol

Physical Properties
Molecular Weight: 337.386 g/mol	logS: -6.86229	SlogP: 4.7123	Reactive groups: 0

Topological Properties
Globularity: 0.0261268	Sterimol/B1: 3.07721	Sterimol/B2: 3.19945	Sterimol/B3: 3.56247
Sterimol/B4: 5.76448	Sterimol/L: 18.9613

Surface and Volume Properties
Accessible surface: 584.091	Positive charged surface: 346.022	Negative charged surface: 223.701	Volume: 324
Hydrophobic surface: 512.94	Hydrophilic surface: 71.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.