MMsINC Database Search


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MMsINC code: MMs02626527

Type: Neutral
Formula: C₁₄H₁₃N₃O

SMILES:

O=C1Nc2c(N(c3ncccc13)CC)cccc2

InChI:

InChI=1/C14H13N3O/c1-2-17-12-8-4-3-7-11(12)16-14(18)10-6-5-9-15-13(10)17/h3-9H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1201 kcal/mol

Physical Properties
Molecular Weight: 239.278 g/mol	logS: -2.84097	SlogP: 2.8053	Reactive groups: 0

Topological Properties
Globularity: 0.349761	Sterimol/B1: 2.5482	Sterimol/B2: 2.68488	Sterimol/B3: 5.5761
Sterimol/B4: 6.4756	Sterimol/L: 11.861

Surface and Volume Properties
Accessible surface: 440.217	Positive charged surface: 277.251	Negative charged surface: 162.966	Volume: 233.125
Hydrophobic surface: 346.604	Hydrophilic surface: 93.613

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.