MMsINC Database Search


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MMsINC code: MMs00369387

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])ccc1N1CCC(CC1)C

InChI:

InChI=1/C13H17N3O3/c1-9-4-6-15(7-5-9)12-3-2-10(16(18)19)8-11(12)13(14)17/h2-3,8-9H,4-7H2,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.612 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -3.62401	SlogP: 1.93	Reactive groups: 0

Topological Properties
Globularity: 0.0915269	Sterimol/B1: 3.60819	Sterimol/B2: 3.63509	Sterimol/B3: 4.47577
Sterimol/B4: 5.32929	Sterimol/L: 14.4292

Surface and Volume Properties
Accessible surface: 465.717	Positive charged surface: 291.837	Negative charged surface: 173.88	Volume: 244.5
Hydrophobic surface: 266.629	Hydrophilic surface: 199.088

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