MMsINC Database Search


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MMsINC code: MMs01008962

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C(=O)c1cnc(nc1-c1ccncc1)-c1ccccc1)CC

InChI:

InChI=1/C18H15N3O2/c1-2-23-18(22)15-12-20-17(14-6-4-3-5-7-14)21-16(15)13-8-10-19-11-9-13/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1382 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.81938	SlogP: 3.3823	Reactive groups: 0

Topological Properties
Globularity: 0.0329667	Sterimol/B1: 2.08513	Sterimol/B2: 3.00206	Sterimol/B3: 3.2387
Sterimol/B4: 9.3708	Sterimol/L: 16.331

Surface and Volume Properties
Accessible surface: 568.542	Positive charged surface: 389.911	Negative charged surface: 169.824	Volume: 295.75
Hydrophobic surface: 487.414	Hydrophilic surface: 81.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.