MMsINC Database Search


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MMsINC code: MMs02262978

Type: Neutral
Formula: C₁₀H₁₃N₃O₃

SMILES:

OC1CC(N2C=CC(=NC2=O)N)C=C1CO

InChI:

InChI=1/C10H13N3O3/c11-9-1-2-13(10(16)12-9)7-3-6(5-14)8(15)4-7/h1-3,7-8,14-15H,4-5H2,(H2,11,12,16)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9978 kcal/mol

Physical Properties
Molecular Weight: 223.232 g/mol	logS: -0.96876	SlogP: -0.6552	Reactive groups: 0

Topological Properties
Globularity: 0.176298	Sterimol/B1: 2.47114	Sterimol/B2: 3.44644	Sterimol/B3: 3.90031
Sterimol/B4: 5.32593	Sterimol/L: 12.4247

Surface and Volume Properties
Accessible surface: 411.684	Positive charged surface: 284.806	Negative charged surface: 126.879	Volume: 200.875
Hydrophobic surface: 168.003	Hydrophilic surface: 243.681

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.