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MMsINC code: MMs02359667

Type: Neutral
Formula: C₉H₁₃N₄+

SMILES:

[NH2+]=C(NC)N\N=C/c1ccccc1

InChI:

InChI=1/C9H12N4/c1-11-9(10)13-12-7-8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,13)/p+1/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.20979 kcal/mol

Physical Properties
Molecular Weight: 177.231 g/mol	logS: -1.78784	SlogP: -1.0554	Reactive groups: 0

Topological Properties
Globularity: 0.0573734	Sterimol/B1: 2.83866	Sterimol/B2: 3.1353	Sterimol/B3: 3.95378
Sterimol/B4: 4.17218	Sterimol/L: 12.633

Surface and Volume Properties
Accessible surface: 410.802	Positive charged surface: 304.437	Negative charged surface: 106.364	Volume: 186.125
Hydrophobic surface: 288.585	Hydrophilic surface: 122.217

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

MMs02359668
NCID-ZINC01742143