MMsINC Database Search


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MMsINC code: MMs02405165

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)=41.0729 kcal/mol

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

Topological Properties
Globularity: 0.164523	Sterimol/B1: 3.21371	Sterimol/B2: 3.60841	Sterimol/B3: 3.92443
Sterimol/B4: 7.30558	Sterimol/L: 13.3799

Surface and Volume Properties
Accessible surface: 536.752	Positive charged surface: 394.221	Negative charged surface: 142.531	Volume: 274
Hydrophobic surface: 284.265	Hydrophilic surface: 252.487

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

MMs02405166
NCID-ZINC04777954