MMsINC Database Search


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MMsINC code: MMs03642768

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)C(N)Cc1ccncc1C

InChI:

InChI=1/C9H12N2O2/c1-6-5-11-3-2-7(6)4-8(10)9(12)13/h2-3,5,8H,4,10H2,1H3,(H,12,13)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3369 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -0.00944	SlogP: 0.34439	Reactive groups: 0

Topological Properties
Globularity: 0.101495	Sterimol/B1: 2.28568	Sterimol/B2: 2.97391	Sterimol/B3: 3.07075
Sterimol/B4: 6.1036	Sterimol/L: 11.0241

Surface and Volume Properties
Accessible surface: 362.768	Positive charged surface: 245.635	Negative charged surface: 117.133	Volume: 176
Hydrophobic surface: 211.91	Hydrophilic surface: 150.858

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.