MMsINC Database Search


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MMsINC code: MMs03742395

Type: Neutral
Formula: C₁₇H₁₆N₆

SMILES:

n1n(cc(\C=N\N=C(N)N)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H16N6/c18-17(19)21-20-11-14-12-23(15-9-5-2-6-10-15)22-16(14)13-7-3-1-4-8-13/h1-12H,(H4,18,19,21)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4486 kcal/mol

Physical Properties
Molecular Weight: 304.357 g/mol	logS: -4.46731	SlogP: 2.1466	Reactive groups: 0

Topological Properties
Globularity: 0.0233485	Sterimol/B1: 2.37584	Sterimol/B2: 2.86298	Sterimol/B3: 2.8657
Sterimol/B4: 11.4961	Sterimol/L: 15.2728

Surface and Volume Properties
Accessible surface: 585.612	Positive charged surface: 335.49	Negative charged surface: 250.122	Volume: 300.5
Hydrophobic surface: 385.02	Hydrophilic surface: 200.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.