MMsINC Database Search


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MMsINC code: MMs02228670

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1cc2c(cc1OC)cnc(-c1ccncc1)c2N

InChI:

InChI=1/C16H15N3O2/c1-20-13-7-11-9-19-16(10-3-5-18-6-4-10)15(17)12(11)8-14(13)21-2/h3-9H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.131 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.9633	SlogP: 2.8962	Reactive groups: 0

Topological Properties
Globularity: 0.0297998	Sterimol/B1: 2.66205	Sterimol/B2: 2.72464	Sterimol/B3: 2.96321
Sterimol/B4: 7.47958	Sterimol/L: 15.2955

Surface and Volume Properties
Accessible surface: 506.379	Positive charged surface: 399.905	Negative charged surface: 93.2257	Volume: 268
Hydrophobic surface: 425.357	Hydrophilic surface: 81.022

Pharmacophoric Properties
Hydrogen bond donors: 1	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.