MMsINC Database Search


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MMsINC code: MMs00223588

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

O1CCCC1CNC(=O)c1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C14H17N3O2/c1-10-13(17-7-3-2-6-12(17)16-10)14(18)15-9-11-5-4-8-19-11/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1436 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -1.92318	SlogP: 1.59782	Reactive groups: 0

Topological Properties
Globularity: 0.0654786	Sterimol/B1: 2.07663	Sterimol/B2: 3.12734	Sterimol/B3: 4.26902
Sterimol/B4: 8.2436	Sterimol/L: 14.686

Surface and Volume Properties
Accessible surface: 510.203	Positive charged surface: 341.054	Negative charged surface: 169.149	Volume: 253.75
Hydrophobic surface: 441.862	Hydrophilic surface: 68.341

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.