MMsINC Database Search


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MMsINC code: MMs02212794

Type: Neutral
Formula: C₁₆H₁₈N₄+2

SMILES:

[NH2+]=C(N)c1ccc(cc1)\C=C\c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C16H16N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H3,17,18)(H3,19,20)/p+2/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7586 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -5.11604	SlogP: -1.2142	Reactive groups: 0

Topological Properties
Globularity: 0.020838	Sterimol/B1: 2.47279	Sterimol/B2: 2.93913	Sterimol/B3: 2.96287
Sterimol/B4: 5.26786	Sterimol/L: 18.36

Surface and Volume Properties
Accessible surface: 543.528	Positive charged surface: 376.544	Negative charged surface: 166.984	Volume: 276.5
Hydrophobic surface: 294.591	Hydrophilic surface: 248.937

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs02212795
NCID-ZINC00002079