MMsINC Database Search


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MMsINC code: MMs03106723

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1cc(ccc1)-c1ncnc(NCc2cccnc2)c1

InChI:

InChI=1/C17H16N4O/c1-22-15-6-2-5-14(8-15)16-9-17(21-12-20-16)19-11-13-4-3-7-18-10-13/h2-10,12H,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1025 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.35078	SlogP: 3.4257	Reactive groups: 0

Topological Properties
Globularity: 0.0285589	Sterimol/B1: 3.5175	Sterimol/B2: 3.71663	Sterimol/B3: 3.98752
Sterimol/B4: 6.40444	Sterimol/L: 18.9866

Surface and Volume Properties
Accessible surface: 557.18	Positive charged surface: 394.82	Negative charged surface: 156.396	Volume: 286
Hydrophobic surface: 435.922	Hydrophilic surface: 121.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.