MMsINC Database Search


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MMsINC code: MMs00103503

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C1c2c(nc(nc2-c2ccccc2)C)NC=C1

InChI:

InChI=1/C14H11N3O/c1-9-16-13(10-5-3-2-4-6-10)12-11(18)7-8-15-14(12)17-9/h2-8H,1H3,(H,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7988 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.50925	SlogP: 2.57392	Reactive groups: 1

Topological Properties
Globularity: 0.0727986	Sterimol/B1: 2.20534	Sterimol/B2: 2.75814	Sterimol/B3: 3.32272
Sterimol/B4: 8.77469	Sterimol/L: 12.1338

Surface and Volume Properties
Accessible surface: 440.682	Positive charged surface: 263.411	Negative charged surface: 175.165	Volume: 226
Hydrophobic surface: 349.222	Hydrophilic surface: 91.46

Pharmacophoric Properties
Hydrogen bond donors: 1	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.