MMsINC Database Search


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MMsINC code: MMs02260609

Type: Neutral
Formula: C₁₈H₁₈N₅+

SMILES:

[NH2+]=C(NCc1ccccc1)N\N=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C18H17N5/c19-18(21-12-14-6-2-1-3-7-14)23-22-13-15-10-11-20-17-9-5-4-8-16(15)17/h1-11,13H,12H2,(H3,19,21,23)/p+1/b22-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0272 kcal/mol

Physical Properties
Molecular Weight: 304.377 g/mol	logS: -4.14428	SlogP: 1.3296	Reactive groups: 0

Topological Properties
Globularity: 0.158247	Sterimol/B1: 3.02415	Sterimol/B2: 3.98295	Sterimol/B3: 5.05049
Sterimol/B4: 7.50825	Sterimol/L: 14.0131

Surface and Volume Properties
Accessible surface: 586.532	Positive charged surface: 384.386	Negative charged surface: 200.083	Volume: 309.875
Hydrophobic surface: 460.816	Hydrophilic surface: 125.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02260610
NCID-ZINC01609408