MMsINC Database Search


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MMsINC code: MMs02523450

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)CNC(=O)c1nccnc1

InChI:

InChI=1/C16H16N4O2/c21-15-2-1-9-20(15)13-5-3-12(4-6-13)10-19-16(22)14-11-17-7-8-18-14/h3-8,11H,1-2,9-10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6823 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -1.26418	SlogP: 1.7998	Reactive groups: 0

Topological Properties
Globularity: 0.0625519	Sterimol/B1: 2.43596	Sterimol/B2: 3.03094	Sterimol/B3: 5.28173
Sterimol/B4: 5.90051	Sterimol/L: 16.9592

Surface and Volume Properties
Accessible surface: 549.106	Positive charged surface: 396.562	Negative charged surface: 152.544	Volume: 280.125
Hydrophobic surface: 427.378	Hydrophilic surface: 121.728

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.