MMsINC Database Search


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MMsINC code: MMs00589827

Type: Neutral
Formula: C₁₁H₁₅N₃O₂

SMILES:

O=C(NNC(=O)C(C)(C)C)c1ccncc1

InChI:

InChI=1/C11H15N3O2/c1-11(2,3)10(16)14-13-9(15)8-4-6-12-7-5-8/h4-7H,1-3H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4232 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -1.17003	SlogP: 0.8887	Reactive groups: 0

Topological Properties
Globularity: 0.0506266	Sterimol/B1: 2.77724	Sterimol/B2: 3.6237	Sterimol/B3: 3.62461
Sterimol/B4: 4.98708	Sterimol/L: 14.3307

Surface and Volume Properties
Accessible surface: 451.553	Positive charged surface: 296.83	Negative charged surface: 154.723	Volume: 214.875
Hydrophobic surface: 297.266	Hydrophilic surface: 154.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.