MMsINC Database Search


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MMsINC code: MMs02176420

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

O=C1N(c2c(-c3n(nc(c13)C)C(=O)C)cccc2)C

InChI:

InChI=1/C14H13N3O2/c1-8-12-13(17(15-8)9(2)18)10-6-4-5-7-11(10)16(3)14(12)19/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4349 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -3.03667	SlogP: 2.10862	Reactive groups: 0

Topological Properties
Globularity: 0.055837	Sterimol/B1: 2.14193	Sterimol/B2: 3.20832	Sterimol/B3: 3.21275
Sterimol/B4: 8.57617	Sterimol/L: 10.8795

Surface and Volume Properties
Accessible surface: 452.902	Positive charged surface: 269.302	Negative charged surface: 183.6	Volume: 238.75
Hydrophobic surface: 364.446	Hydrophilic surface: 88.456

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

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.