MMsINC Database Search


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MMsINC code: MMs03018836

Type: Neutral
Formula: C₁₀H₁₁N₃O₃

SMILES:

O(C)c1cc2nc([nH]c2cc1OC)NC=O

InChI:

InChI=1/C10H11N3O3/c1-15-8-3-6-7(4-9(8)16-2)13-10(12-6)11-5-14/h3-5H,1-2H3,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6399 kcal/mol

Physical Properties
Molecular Weight: 221.216 g/mol	logS: -2.60545	SlogP: 1.1484	Reactive groups: 0

Topological Properties
Globularity: 0.0137015	Sterimol/B1: 2.06166	Sterimol/B2: 2.37402	Sterimol/B3: 2.37999
Sterimol/B4: 7.49368	Sterimol/L: 13.314

Surface and Volume Properties
Accessible surface: 427.575	Positive charged surface: 330.716	Negative charged surface: 96.8596	Volume: 196.875
Hydrophobic surface: 265.838	Hydrophilic surface: 161.737

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.