MMsINC Database Search


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MMsINC code: MMs02274810

Type: Neutral
Formula: C₁₆H₁₆N₅+

SMILES:

[NH2+]=C(Nc1ccccc1)N\N=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H15N5/c17-16(20-13-6-2-1-3-7-13)21-19-11-12-10-18-15-9-5-4-8-14(12)15/h1-11,18H,(H3,17,20,21)/p+1/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9082 kcal/mol

Physical Properties
Molecular Weight: 278.339 g/mol	logS: -3.9016	SlogP: 1.3186	Reactive groups: 0

Topological Properties
Globularity: 0.0346763	Sterimol/B1: 2.68396	Sterimol/B2: 3.28887	Sterimol/B3: 3.64796
Sterimol/B4: 4.73514	Sterimol/L: 17.8806

Surface and Volume Properties
Accessible surface: 543.167	Positive charged surface: 335.587	Negative charged surface: 202.065	Volume: 279
Hydrophobic surface: 384.48	Hydrophilic surface: 158.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02274811
NCID-ZINC01629205