MMsINC Database Search


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MMsINC code: MMs02274921

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

O(C(=O)N(CC)CC)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C11H15N3O3/c1-3-14(4-2)11(15)17-10-6-5-9(7-13-16)12-8-10/h5-8,16H,3-4H2,1-2H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6767 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -0.8368	SlogP: 1.7303	Reactive groups: 0

Topological Properties
Globularity: 0.0555313	Sterimol/B1: 2.22249	Sterimol/B2: 3.04433	Sterimol/B3: 3.57256
Sterimol/B4: 6.48552	Sterimol/L: 15.0233

Surface and Volume Properties
Accessible surface: 479.008	Positive charged surface: 331.544	Negative charged surface: 147.464	Volume: 229.375
Hydrophobic surface: 292.881	Hydrophilic surface: 186.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.