MMsINC Database Search


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MMsINC code: MMs02237981

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

[nH]1c2CCc3c(ncnc3)-c2c2cc(ccc12)C

InChI:

InChI=1/C15H13N3/c1-9-2-4-12-11(6-9)14-13(18-12)5-3-10-7-16-8-17-15(10)14/h2,4,6-8,18H,3,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4028 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.81856	SlogP: 3.03186	Reactive groups: 0

Topological Properties
Globularity: 0.0249316	Sterimol/B1: 2.87471	Sterimol/B2: 2.9705	Sterimol/B3: 3.99242
Sterimol/B4: 6.16236	Sterimol/L: 12.9415

Surface and Volume Properties
Accessible surface: 449.356	Positive charged surface: 312.298	Negative charged surface: 131.15	Volume: 231.875
Hydrophobic surface: 358.722	Hydrophilic surface: 90.634

Pharmacophoric Properties
Hydrogen bond donors: 1	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.