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MMsINC code: MMs02317358

Type: Neutral
Formula: C₉H₁₀N₅+

SMILES:

[NH2+]=C(Nc1ncnc2c1cccc2)N

InChI:

InChI=1/C9H9N5/c10-9(11)14-8-6-3-1-2-4-7(6)12-5-13-8/h1-5H,(H4,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-63.314 kcal/mol

Physical Properties
Molecular Weight: 188.214 g/mol	logS: -2.77135	SlogP: -0.8845	Reactive groups: 0

Topological Properties
Globularity: 4.22376e-08	Sterimol/B1: 2.09749	Sterimol/B2: 2.0976	Sterimol/B3: 3.78125
Sterimol/B4: 5.42955	Sterimol/L: 12.2243

Surface and Volume Properties
Accessible surface: 377.888	Positive charged surface: 262.1	Negative charged surface: 110.915	Volume: 178.125
Hydrophobic surface: 176.051	Hydrophilic surface: 201.837

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

MMs02317359
NCID-ZINC01683797