MMsINC Database Search


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MMsINC code: MMs01881130

Type: Neutral
Formula: C₁₇H₁₄N₆O

SMILES:

Oc1ccccc1\C=N\Nc1nc2n(c3c(c2nn1)cccc3)C

InChI:

InChI=1/C17H14N6O/c1-23-13-8-4-3-7-12(13)15-16(23)19-17(22-20-15)21-18-10-11-6-2-5-9-14(11)24/h2-10,24H,1H3,(H,19,21,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.461 kcal/mol

Physical Properties
Molecular Weight: 318.34 g/mol	logS: -4.90627	SlogP: 3.0273	Reactive groups: 0

Topological Properties
Globularity: 0.00257555	Sterimol/B1: 2.06955	Sterimol/B2: 2.09471	Sterimol/B3: 2.50743
Sterimol/B4: 7.38707	Sterimol/L: 18.6995

Surface and Volume Properties
Accessible surface: 570.66	Positive charged surface: 359.051	Negative charged surface: 206.048	Volume: 294.75
Hydrophobic surface: 428.567	Hydrophilic surface: 142.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.