MMsINC Database Search


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MMsINC code: MMs02408633

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O=C(N(N=O)CCc1ccccc1)N

InChI:

InChI=1/C9H11N3O2/c10-9(13)12(11-14)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2267 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -1.97304	SlogP: 1.29117	Reactive groups: 0

Topological Properties
Globularity: 0.0423698	Sterimol/B1: 2.46155	Sterimol/B2: 3.01385	Sterimol/B3: 3.57298
Sterimol/B4: 4.18922	Sterimol/L: 12.6262

Surface and Volume Properties
Accessible surface: 389.919	Positive charged surface: 199.62	Negative charged surface: 190.298	Volume: 178.875
Hydrophobic surface: 296.702	Hydrophilic surface: 93.217

Pharmacophoric Properties
Hydrogen bond donors: 1	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.