MMsINC Database Search


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MMsINC code: MMs02000748

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(CNc2cc(C)c(cc2)C)C(=O)c2ncccc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.424 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.07365	SlogP: 2.36404	Reactive groups: 0

Topological Properties
Globularity: 0.106012	Sterimol/B1: 2.93133	Sterimol/B2: 3.53078	Sterimol/B3: 4.32264
Sterimol/B4: 6.02383	Sterimol/L: 15.0015

Surface and Volume Properties
Accessible surface: 508.203	Positive charged surface: 316.489	Negative charged surface: 191.714	Volume: 269.375
Hydrophobic surface: 386.112	Hydrophilic surface: 122.091

Pharmacophoric Properties
Hydrogen bond donors: 1	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.