MMsINC Database Search


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MMsINC code: MMs02802813

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1ccc(N(C=O)c2n3c(nc2C)C=CC=C3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.929 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.10699	SlogP: 2.99212	Reactive groups: 0

Topological Properties
Globularity: 0.123837	Sterimol/B1: 2.33512	Sterimol/B2: 2.74582	Sterimol/B3: 5.61219
Sterimol/B4: 7.42065	Sterimol/L: 15.0204

Surface and Volume Properties
Accessible surface: 503.707	Positive charged surface: 313.973	Negative charged surface: 189.734	Volume: 271.75
Hydrophobic surface: 430.356	Hydrophilic surface: 73.351

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.