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MMsINC code: MMs02859071

Type: Neutral
Formula: C₉H₁₃N₃O

SMILES:

O=C(NN)C(N)Cc1ccccc1

InChI:

InChI=1/C9H13N3O/c10-8(9(13)12-11)6-7-4-2-1-3-5-7/h1-5,8H,6,10-11H2,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4426 kcal/mol

Physical Properties
Molecular Weight: 179.223 g/mol	logS: -1.36976	SlogP: -0.45373	Reactive groups: 0

Topological Properties
Globularity: 0.0561817	Sterimol/B1: 2.95915	Sterimol/B2: 3.04257	Sterimol/B3: 3.53372
Sterimol/B4: 4.24869	Sterimol/L: 12.9917

Surface and Volume Properties
Accessible surface: 386.442	Positive charged surface: 237.084	Negative charged surface: 149.358	Volume: 179
Hydrophobic surface: 216.524	Hydrophilic surface: 169.918

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02859072
PUBCHEM-ZINC02031987