MMsINC Database Search


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MMsINC code: MMs00336297

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1c2NC(C3C(c2c([N+](=O)[O-])cc1)C=CC3)c1cccnc1

InChI:

InChI=1/C18H17N3O3/c1-24-15-8-7-14(21(22)23)16-12-5-2-6-13(12)17(20-18(15)16)11-4-3-9-19-10-11/h2-5,7-10,12-13,17,20H,6H2,1H3/t12-,13+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.645 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.20305	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.147528	Sterimol/B1: 2.44274	Sterimol/B2: 3.59463	Sterimol/B3: 4.40375
Sterimol/B4: 8.89813	Sterimol/L: 13.9241

Surface and Volume Properties
Accessible surface: 525.244	Positive charged surface: 335.735	Negative charged surface: 189.509	Volume: 295
Hydrophobic surface: 401.555	Hydrophilic surface: 123.689

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.