MMsINC Database Search


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MMsINC code: MMs02229469

Type: Neutral
Formula: C₁₆H₁₇N₄+

SMILES:

[NH2+]=C(NC)N\N=C/c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C16H16N4/c1-18-16(17)20-19-10-11-6-7-15-13(8-11)9-12-4-2-3-5-14(12)15/h2-8,10H,9H2,1H3,(H3,17,18,20)/p+1/b19-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3613 kcal/mol

Physical Properties
Molecular Weight: 265.34 g/mol	logS: -4.6851	SlogP: 0.51577	Reactive groups: 0

Topological Properties
Globularity: 0.0506732	Sterimol/B1: 3.23557	Sterimol/B2: 3.56722	Sterimol/B3: 4.33009
Sterimol/B4: 4.68072	Sterimol/L: 16.3437

Surface and Volume Properties
Accessible surface: 532.007	Positive charged surface: 376.476	Negative charged surface: 144.874	Volume: 272.625
Hydrophobic surface: 410.122	Hydrophilic surface: 121.885

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs02229470
NCID-ZINC01568702