MMsINC Database Search


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MMsINC code: MMs02683947

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

o1nc(nc1C(C)(C)C)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H15N3O3/c1-13(2,3)12-14-11(15-19-12)8-9-4-6-10(7-5-9)16(17)18/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6549 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -3.68883	SlogP: 2.86607	Reactive groups: 0

Topological Properties
Globularity: 0.113382	Sterimol/B1: 2.57397	Sterimol/B2: 4.38555	Sterimol/B3: 4.40913
Sterimol/B4: 4.83966	Sterimol/L: 14.3694

Surface and Volume Properties
Accessible surface: 491.157	Positive charged surface: 262.588	Negative charged surface: 228.57	Volume: 241.5
Hydrophobic surface: 319.432	Hydrophilic surface: 171.725

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.