MMsINC Database Search


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MMsINC code: MMs03677768

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NCCNC(=O)Cc1ccccc1)c1cccnc1

InChI:

InChI=1/C16H17N3O2/c20-15(11-13-5-2-1-3-6-13)18-9-10-19-16(21)14-7-4-8-17-12-14/h1-8,12H,9-11H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0967 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.27481	SlogP: 1.17027	Reactive groups: 0

Topological Properties
Globularity: 0.0306395	Sterimol/B1: 2.74524	Sterimol/B2: 3.61712	Sterimol/B3: 3.6193
Sterimol/B4: 5.0497	Sterimol/L: 19.2084

Surface and Volume Properties
Accessible surface: 561.275	Positive charged surface: 375.647	Negative charged surface: 185.628	Volume: 277.125
Hydrophobic surface: 457.078	Hydrophilic surface: 104.197

Pharmacophoric Properties
Hydrogen bond donors: 2	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.