MMsINC Database Search


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MMsINC code: MMs02175830

Type: Neutral
Formula: C₇H₉N₃O

SMILES:

O=C(NN)c1cnccc1C

InChI:

InChI=1/C7H9N3O/c1-5-2-3-9-4-6(5)7(11)10-8/h2-4H,8H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4999 kcal/mol

Physical Properties
Molecular Weight: 151.169 g/mol	logS: -0.83271	SlogP: -0.00648	Reactive groups: 0

Topological Properties
Globularity: 0.0205491	Sterimol/B1: 1.969	Sterimol/B2: 2.12344	Sterimol/B3: 2.49669
Sterimol/B4: 6.10926	Sterimol/L: 10.5796

Surface and Volume Properties
Accessible surface: 329.255	Positive charged surface: 233.222	Negative charged surface: 96.0336	Volume: 143.625
Hydrophobic surface: 194.96	Hydrophilic surface: 134.295

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.