MMsINC Database Search


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MMsINC code: MMs00427671

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

o1nc(nc1C(NC(=O)CC)C)-c1ccccc1

InChI:

InChI=1/C13H15N3O2/c1-3-11(17)14-9(2)13-15-12(16-18-13)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,14,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5982 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -3.8662	SlogP: 2.4193	Reactive groups: 0

Topological Properties
Globularity: 0.0729296	Sterimol/B1: 2.58737	Sterimol/B2: 3.21152	Sterimol/B3: 4.32182
Sterimol/B4: 5.5721	Sterimol/L: 16.6876

Surface and Volume Properties
Accessible surface: 498.274	Positive charged surface: 300.451	Negative charged surface: 197.823	Volume: 240
Hydrophobic surface: 369.551	Hydrophilic surface: 128.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.