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NCID-ZINC04759204

MMsINC code: MMs02401240

Type: Ionized
Formula: C₈H₁₀N₃O+

SMILES:

O=C(NC(=[NH2+])N)c1ccccc1

InChI:

InChI=1/C8H9N3O/c9-8(10)11-7(12)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-58.8907 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.188 g/mol	logS: -2.0419	SlogP: -1.5098	Reactive groups: 0

Topological Properties
Globularity: 0.0162666	Sterimol/B1: 2.31992	Sterimol/B2: 2.51358	Sterimol/B3: 3.74933
Sterimol/B4: 3.89285	Sterimol/L: 12.1452

Surface and Volume Properties
Accessible surface: 364.365	Positive charged surface: 234.769	Negative charged surface: 129.596	Volume: 160.25
Hydrophobic surface: 190.145	Hydrophilic surface: 174.22

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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Parent related molecule:

MMs02401239
NCID-ZINC04759204