MMsINC Database Search


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MMsINC code: MMs02609130

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)NCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0986 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.67246	SlogP: 3.4257	Reactive groups: 0

Topological Properties
Globularity: 0.027573	Sterimol/B1: 3.10276	Sterimol/B2: 3.62143	Sterimol/B3: 3.62394
Sterimol/B4: 4.62183	Sterimol/L: 19.7393

Surface and Volume Properties
Accessible surface: 555.459	Positive charged surface: 401.391	Negative charged surface: 142.997	Volume: 288.5
Hydrophobic surface: 475.969	Hydrophilic surface: 79.49

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.