MMsINC Database Search


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MMsINC code: MMs01883190

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)C

InChI:

InChI=1/C17H14N4O2/c1-10-5-6-11-9-12-15(19-17(22)14-4-3-7-23-14)20-21(2)16(12)18-13(11)8-10/h3-9H,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8977 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -5.89395	SlogP: 3.63442	Reactive groups: 0

Topological Properties
Globularity: 0.00468527	Sterimol/B1: 2.51205	Sterimol/B2: 2.5122	Sterimol/B3: 3.88458
Sterimol/B4: 6.95739	Sterimol/L: 17.8607

Surface and Volume Properties
Accessible surface: 558.17	Positive charged surface: 333.804	Negative charged surface: 213.761	Volume: 287.5
Hydrophobic surface: 466.943	Hydrophilic surface: 91.227

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.