MMsINC Database Search


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MMsINC code: MMs01312198

Type: Neutral
Formula: C₁₅H₁₆N₄O₂

SMILES:

O=C(Nc1ccccc1)NCNC(=O)Nc1ccccc1

InChI:

InChI=1/C15H16N4O2/c20-14(18-12-7-3-1-4-8-12)16-11-17-15(21)19-13-9-5-2-6-10-13/h1-10H,11H2,(H2,16,18,20)(H2,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.72928 kcal/mol

Physical Properties
Molecular Weight: 284.319 g/mol	logS: -2.97134	SlogP: 2.5873	Reactive groups: 0

Topological Properties
Globularity: 0.0381272	Sterimol/B1: 2.097	Sterimol/B2: 3.42119	Sterimol/B3: 4.55271
Sterimol/B4: 4.75592	Sterimol/L: 18.5944

Surface and Volume Properties
Accessible surface: 553.332	Positive charged surface: 345.004	Negative charged surface: 208.328	Volume: 274
Hydrophobic surface: 408.562	Hydrophilic surface: 144.77

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.