MMsINC Database Search


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MMsINC code: MMs03212463

Type: Neutral
Formula: C₆H₇N₃O

SMILES:

O=NN(C)c1ncccc1

InChI:

InChI=1/C6H7N3O/c1-9(8-10)6-4-2-3-5-7-6/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5916 kcal/mol

Physical Properties
Molecular Weight: 137.142 g/mol	logS: -0.66781	SlogP: 1.1992	Reactive groups: 0

Topological Properties
Globularity: 0.0189965	Sterimol/B1: 2.0971	Sterimol/B2: 2.51303	Sterimol/B3: 3.01968
Sterimol/B4: 4.53616	Sterimol/L: 10.0439

Surface and Volume Properties
Accessible surface: 310.448	Positive charged surface: 194.106	Negative charged surface: 116.342	Volume: 129.125
Hydrophobic surface: 294.713	Hydrophilic surface: 15.735

Pharmacophoric Properties
Hydrogen bond donors: 0	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.