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MMsINC code: MMs03458797

Type: Neutral
Formula: C₁₂H₁₅N₃O₃

SMILES:

OC1(CC(N=C1c1ncccc1O)C(=O)N)CC

InChI:

InChI=1/C12H15N3O3/c1-2-12(18)6-7(11(13)17)15-10(12)9-8(16)4-3-5-14-9/h3-5,7,16,18H,2,6H2,1H3,(H2,13,17)/t7-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5902 kcal/mol

Physical Properties
Molecular Weight: 249.27 g/mol	logS: -1.273	SlogP: -0.025	Reactive groups: 0

Topological Properties
Globularity: 0.0911106	Sterimol/B1: 2.23401	Sterimol/B2: 2.46174	Sterimol/B3: 4.15137
Sterimol/B4: 7.67938	Sterimol/L: 13.0406

Surface and Volume Properties
Accessible surface: 454.401	Positive charged surface: 317.513	Negative charged surface: 136.888	Volume: 231
Hydrophobic surface: 245.703	Hydrophilic surface: 208.698

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.