MMsINC Database Search


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MMsINC code: MMs02420262

Type: Neutral
Formula: C₁₇H₁₅N₅

SMILES:

n1c(-c2ccccc2)c(N=Nc2ccccc2)c(nc1N)C

InChI:

InChI=1/C17H15N5/c1-12-15(22-21-14-10-6-3-7-11-14)16(20-17(18)19-12)13-8-4-2-5-9-13/h2-11H,1H3,(H2,18,19,20)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6601 kcal/mol

Physical Properties
Molecular Weight: 289.342 g/mol	logS: -5.21173	SlogP: 4.44962	Reactive groups: 0

Topological Properties
Globularity: 0.0521176	Sterimol/B1: 2.38636	Sterimol/B2: 2.55985	Sterimol/B3: 3.4631
Sterimol/B4: 10.0075	Sterimol/L: 14.4482

Surface and Volume Properties
Accessible surface: 535.085	Positive charged surface: 321.156	Negative charged surface: 209.214	Volume: 283.625
Hydrophobic surface: 429.322	Hydrophilic surface: 105.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.