MMsINC Database Search


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MMsINC code: MMs02544330

Type: Neutral
Formula: C₁₀H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1ncn(n1)Cc1cc(ccc1)C

InChI:

InChI=1/C10H10N4O2/c1-8-3-2-4-9(5-8)6-13-7-11-10(12-13)14(15)16/h2-5,7H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7555 kcal/mol

Physical Properties
Molecular Weight: 218.216 g/mol	logS: -3.51118	SlogP: 1.80942	Reactive groups: 0

Topological Properties
Globularity: 0.192946	Sterimol/B1: 2.68717	Sterimol/B2: 3.19275	Sterimol/B3: 5.24879
Sterimol/B4: 5.46579	Sterimol/L: 12.6669

Surface and Volume Properties
Accessible surface: 429.551	Positive charged surface: 227.073	Negative charged surface: 202.478	Volume: 198.375
Hydrophobic surface: 285.534	Hydrophilic surface: 144.017

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.