MMsINC Database Search


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MMsINC code: MMs00542275

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1cc(C)c(N)cc1N1CCCC1

InChI:

InChI=1/C11H15N3O2/c1-8-6-11(14(15)16)10(7-9(8)12)13-4-2-3-5-13/h6-7H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.251 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.53625	SlogP: 2.08562	Reactive groups: 0

Topological Properties
Globularity: 0.0965663	Sterimol/B1: 3.45726	Sterimol/B2: 3.5531	Sterimol/B3: 4.3248
Sterimol/B4: 5.72962	Sterimol/L: 11.8716

Surface and Volume Properties
Accessible surface: 424.744	Positive charged surface: 277.985	Negative charged surface: 146.759	Volume: 208.875
Hydrophobic surface: 288.149	Hydrophilic surface: 136.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.