MMsINC Database Search


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MMsINC code: MMs03820614

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

o1nc2c(n1)c([N+](=O)[O-])ccc2N1CCCCC1c1cccnc1

InChI:

InChI=1/C16H15N5O3/c22-21(23)14-7-6-13(15-16(14)19-24-18-15)20-9-2-1-5-12(20)11-4-3-8-17-10-11/h3-4,6-8,10,12H,1-2,5,9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.455 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -3.82108	SlogP: 3.3531	Reactive groups: 0

Topological Properties
Globularity: 0.255022	Sterimol/B1: 2.59391	Sterimol/B2: 3.06018	Sterimol/B3: 5.48644
Sterimol/B4: 7.96944	Sterimol/L: 13.571

Surface and Volume Properties
Accessible surface: 504.375	Positive charged surface: 306.663	Negative charged surface: 197.712	Volume: 284.25
Hydrophobic surface: 335.567	Hydrophilic surface: 168.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.