MMsINC Database Search


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MMsINC code: MMs03502064

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

OC(=O)CC(NC)c1cccnc1

InChI:

InChI=1/C9H12N2O2/c1-10-8(5-9(12)13)7-3-2-4-11-6-7/h2-4,6,8,10H,5H2,1H3,(H,12,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5628 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: 0.255	SlogP: 0.9123	Reactive groups: 0

Topological Properties
Globularity: 0.173473	Sterimol/B1: 2.3138	Sterimol/B2: 3.43141	Sterimol/B3: 3.7342
Sterimol/B4: 6.27868	Sterimol/L: 11.9792

Surface and Volume Properties
Accessible surface: 380.275	Positive charged surface: 282.19	Negative charged surface: 98.0853	Volume: 177.75
Hydrophobic surface: 260.626	Hydrophilic surface: 119.649

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.