MMsINC Database Search


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MMsINC code: MMs03397745

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

OC(=O)C1NC(c2nc[nH]c2C1)c1ccccc1C

InChI:

InChI=1/C14H15N3O2/c1-8-4-2-3-5-9(8)12-13-10(15-7-16-13)6-11(17-12)14(18)19/h2-5,7,11-12,17H,6H2,1H3,(H,15,16)(H,18,19)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4692 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.45697	SlogP: 1.50189	Reactive groups: 0

Topological Properties
Globularity: 0.27757	Sterimol/B1: 2.49878	Sterimol/B2: 3.62441	Sterimol/B3: 5.2566
Sterimol/B4: 5.48332	Sterimol/L: 12.202

Surface and Volume Properties
Accessible surface: 451.63	Positive charged surface: 322.411	Negative charged surface: 129.219	Volume: 241.125
Hydrophobic surface: 324.194	Hydrophilic surface: 127.436

Pharmacophoric Properties
Hydrogen bond donors: 5	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.