MMsINC Database Search


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MMsINC code: MMs02043405

Type: Neutral
Formula: C₁₈H₁₄N₆O₃

SMILES:

O(C)c1ccccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1ccncc1

InChI:

InChI=1/C18H14N6O3/c1-27-12-5-3-2-4-11(12)24-17-14(22-18(24)26)13(15(19)25)21-16(23-17)10-6-8-20-9-7-10/h2-9H,1H3,(H2,19,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.108 kcal/mol

Physical Properties
Molecular Weight: 362.349 g/mol	logS: -4.42148	SlogP: 2.3297	Reactive groups: 0

Topological Properties
Globularity: 0.161163	Sterimol/B1: 2.41759	Sterimol/B2: 6.12274	Sterimol/B3: 6.35667
Sterimol/B4: 7.35159	Sterimol/L: 13.9768

Surface and Volume Properties
Accessible surface: 597.284	Positive charged surface: 402.202	Negative charged surface: 189.776	Volume: 318.75
Hydrophobic surface: 386.109	Hydrophilic surface: 211.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.