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MMsINC code: MMs03099769

Type: Neutral
Formula: C₁₀H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C1NCCNC1

InChI:

InChI=1/C10H13N3O2/c14-13(15)9-3-1-8(2-4-9)10-7-11-5-6-12-10/h1-4,10-12H,5-7H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1065 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -1.83139	SlogP: 0.9242	Reactive groups: 0

Topological Properties
Globularity: 0.0787115	Sterimol/B1: 2.46918	Sterimol/B2: 2.73223	Sterimol/B3: 3.54698
Sterimol/B4: 4.99369	Sterimol/L: 13.478

Surface and Volume Properties
Accessible surface: 399.207	Positive charged surface: 243.932	Negative charged surface: 155.275	Volume: 194.125
Hydrophobic surface: 270.664	Hydrophilic surface: 128.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03099770
PUBCHEM-ZINC04203756