MMsINC Database Search


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MMsINC code: MMs03025185

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C1N2c3c(N(C2=Nc2c1cccc2)CC)cccc3

InChI:

InChI=1/C16H13N3O/c1-2-18-13-9-5-6-10-14(13)19-15(20)11-7-3-4-8-12(11)17-16(18)19/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7456 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.15012	SlogP: 3.1744	Reactive groups: 0

Topological Properties
Globularity: 0.0277539	Sterimol/B1: 2.04448	Sterimol/B2: 2.52539	Sterimol/B3: 3.40288
Sterimol/B4: 8.07479	Sterimol/L: 13.8914

Surface and Volume Properties
Accessible surface: 471.196	Positive charged surface: 286.239	Negative charged surface: 184.957	Volume: 252.25
Hydrophobic surface: 392.415	Hydrophilic surface: 78.781

Pharmacophoric Properties
Hydrogen bond donors: 0	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.