MMsINC Database Search


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MMsINC code: MMs03368688

Type: Neutral
Formula: C₁₈H₁₃N₃

SMILES:

n1c2c(cccc2)c(cc1-c1nc2c(nc1)cccc2)C

InChI:

InChI=1/C18H13N3/c1-12-10-17(20-14-7-3-2-6-13(12)14)18-11-19-15-8-4-5-9-16(15)21-18/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.18 kcal/mol

Physical Properties
Molecular Weight: 271.323 g/mol	logS: -4.11052	SlogP: 4.15342	Reactive groups: 0

Topological Properties
Globularity: 0.00303179	Sterimol/B1: 2.10905	Sterimol/B2: 2.13137	Sterimol/B3: 2.51191
Sterimol/B4: 7.41275	Sterimol/L: 16.3536

Surface and Volume Properties
Accessible surface: 502.829	Positive charged surface: 293.739	Negative charged surface: 203.78	Volume: 266.25
Hydrophobic surface: 442.888	Hydrophilic surface: 59.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.