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NCID-ZINC04759204

MMsINC code: MMs02401239

Type: Neutral
Formula: C₈H₉N₃O

SMILES:

O=C(NC(N)=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9062 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.18 g/mol	logS: -2.06629	SlogP: 0.30987	Reactive groups: 0

Topological Properties
Globularity: 1.20361e-06	Sterimol/B1: 2.09984	Sterimol/B2: 2.10155	Sterimol/B3: 3.71804
Sterimol/B4: 4.02364	Sterimol/L: 12.1321

Surface and Volume Properties
Accessible surface: 352.255	Positive charged surface: 207.705	Negative charged surface: 144.55	Volume: 157.375
Hydrophobic surface: 189.571	Hydrophilic surface: 162.684

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs02401240
NCID-ZINC04759204