MMsINC Database Search


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MMsINC code: MMs02679004

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC)c1ccccc1

InChI:

InChI=1/C16H15N5O/c1-2-21-19-15(18-20-21)13-10-6-7-11-14(13)17-16(22)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1919 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -4.21233	SlogP: 2.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0450221	Sterimol/B1: 2.09139	Sterimol/B2: 2.22211	Sterimol/B3: 3.80449
Sterimol/B4: 9.39453	Sterimol/L: 14.6631

Surface and Volume Properties
Accessible surface: 535.907	Positive charged surface: 313.074	Negative charged surface: 222.833	Volume: 280.5
Hydrophobic surface: 434.825	Hydrophilic surface: 101.082

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.