MMsINC Database Search


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MMsINC code: MMs01620041

Type: Neutral
Formula: C₁₀H₁₃N₃O₂

SMILES:

O=C(N\N=C\CCC)c1ccc[n+]([O-])c1

InChI:

InChI=1/C10H13N3O2/c1-2-3-6-11-12-10(14)9-5-4-7-13(15)8-9/h4-8H,2-3H2,1H3,(H,12,14)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6486 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -1.56975	SlogP: 0.8357	Reactive groups: 0

Topological Properties
Globularity: 0.0192666	Sterimol/B1: 2.58345	Sterimol/B2: 3.434	Sterimol/B3: 3.7953
Sterimol/B4: 4.67025	Sterimol/L: 15.5183

Surface and Volume Properties
Accessible surface: 448.635	Positive charged surface: 252.91	Negative charged surface: 195.725	Volume: 202.75
Hydrophobic surface: 303.059	Hydrophilic surface: 145.576

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.